Methyl 2-{[({2-[(Z)-(3-allyl-6-fluoro-1,3-benzothiazol-2(3H)-ylidene)amino]-2-oxoethyl}sulfanyl)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ChemSpider ID: 3304527
Molecular Formula: C₂₅H₂₆FN₃O₄S₃
Average mass: 547.684998 Da
Monoisotopic mass: 547.106934 Da
Systematic name

Methyl 2-{[({2-[(Z)-(3-allyl-6-fluoro-1,3-benzothiazol-2(3H)-ylidene)amino]-2-oxoethyl}sulfanyl)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILES and InChIs

SMILES:

O=C(OC)c1c4c(sc1NC(=O)CSCC(=O)/N=C3\Sc2cc(F)ccc2N3C\C=C)CCCCC4 Copied

Std. InChI:

InChI=1S/C25H26FN3O4S3/c1-3-11-29-17-10-9-15(26)12-19(17)36-25(29)28-21(31)14-34-13-20(30)27-23-22(24(32)33-2)16-7-5-4-6-8-18(16)35-23/h3,9-10,12H,1,4-8,11,13-14H2,2H3,(H,27,30)/b28-25- Copied

Std. InChIKey:

ZZIYYLOXEAXENY-FVDSYPCUSA-N Copied
Cite this record
CSID:3304527, http://www.chemspider.com/Chemical-Structure.3304527.html (accessed 09:58, May 24, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	6.416	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	6.42	ACD/LogD (pH 7.4):	6.42
ACD/BCF (pH 5.5):	44266.85	ACD/BCF (pH 7.4):	44266.61
ACD/KOC (pH 5.5):	73662.37	ACD/KOC (pH 7.4):	73661.96
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	10	Polar Surface Area:	166.91 Å²
Index of Refraction:	1.677	Molar Refractivity:	144.512 cm³
Molar Volume:	383.687 cm³	Polarizability:	57.289 10^-24cm³
Surface Tension:	54.7919998168945 dyne/cm	Density:	1.427 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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Methyl 2-{[({2-[(Z)-(3-allyl-6-fluoro-1,3-benzothiazol-2(3H)-ylidene)amino]-2-oxoethyl}sulfanyl)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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Std. InChI:

Std. InChIKey:

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SimBioSys LASSO

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Methyl 2-{[({2-[(Z)-(3-allyl-6-fluoro-1,3-benzothiazol-2(3H)-ylidene)amino]-2-oxoethyl}sulfanyl)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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