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Search term: CBLLQQKJVFIQRZ-UHFFFAOYAF
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Inherent Properties, Identifiers and References
ChemSpider ID: 2084959
Empirical Formula: C17H14BrClN2S
Molecular Weight: 393.7285
Nominal Mass: 392 Da
Average Mass: 393.7285 Da
Monoisotopic Mass: 391.974951 Da
Systematic Name: 3-(4-chlorophenyl)-2-phenyl-5,6-dihydroimidazo[2,1-b]thiazole hyd​robromide
SMILES: Br.Clc4ccc(\C1=C(\S/C2=N/CCN12)c3ccccc3)cc4
InChI: InChI=1/C17H13ClN2S.BrH/c18-14-8-6-12(7-9-14)15-16(13-4-2-1-3-5-1​3)21-17-19-10-11-20(15)17;/h1-9H,10-11H2;1H
InChIKey: CBLLQQKJVFIQRZ-UHFFFAOYAF
Std. InChI: InChI=1S/C17H13ClN2S.BrH/c18-14-8-6-12(7-9-14)15-16(13-4-2-1-3-5-​13)21-17-19-10-11-20(15)17;/h1-9H,10-11H2;1H
Std. InChIKey: CBLLQQKJVFIQRZ-UHFFFAOYSA-N
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3-(4-chlo​rophenyl)​-2-phenyl​-5,6-dihy​droimidaz​o[2,1-b][​1,3]thiaz​ole hydro​bromide

ACD/LogP: 4.19 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 2 Polar Surface Area: 40.9 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 239.8 °C Enthalpy of Vaporization: 73.6 kJ/mol
Boiling Point: 473 °C at 760 mmHg Vapour Pressure: 4.09E-09 mmHg at 25°C