3-chloro-5-(4-{[(4-chlorophenyl)sulfanyl]methyl}phenyl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 82902
• Molecular Formular: C17H10Cl2N2S2
• Molecular Mass: 377.3107
• Monoisotopic Mass: 375.96624569
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)CSc1ccc(cc1)Cl
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H10Cl2N2S2/c18-13-5-7-14(8-6-13)22-10-11-1-3-12(4-2-11)16-15(9-20)17(19)21-23-16/h1-8H,10H2
• InChIKey: SHIKCSNPLYOBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(4-{[(4-chlorophenyl)sulfanyl]methyl}phenyl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5-(4-{[(4-chlorophenyl)sulfanyl]methyl}phenyl)-1,2-thiazole-4-carbonitrile
• Synonyms: 3-chloro-5-(4-{[(4-chlorophenyl)thio]methyl}phenyl)isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01566509
• PubChem SID: 162070021
• PubChem CID: 616291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.120065
• LogD (pH = 7.4): 6.1200657
• Log P: 6.1200657
• Molar Refractivity: 100.7325 cm^3
• Polarizability: 39.20541 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false