[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl](phenylsulfanyl)methanone

• ChemBase ID: 83237
• Molecular Formular: C16H9Cl2NOS2
• Molecular Mass: 366.28476
• Monoisotopic Mass: 364.95026127
• SMILES: s1c(c(C(=O)Sc2ccccc2)c(n1)Cl)c1ccccc1Cl
• Canonical SMILES: O=C(c1c(Cl)nsc1c1ccccc1Cl)Sc1ccccc1
• InChI: InChI=1S/C16H9Cl2NOS2/c17-12-9-5-4-8-11(12)14-13(15(18)19-22-14)16(20)21-10-6-2-1-3-7-10/h1-9H
• InChIKey: KVSKUAPMFVTZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl](phenylsulfanyl)methanone
• IUPAC Traditional name: [3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl](phenylsulfanyl)methanone
• Synonyms: phenyl 3-chloro-5-(2-chlorophenyl)isothiazole-4-carbothioate

Database IDs

• MDL Number: MFCD00174662
• PubChem SID: 162070356
• PubChem CID: 2779916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1510468
• LogD (pH = 7.4): 6.151047
• Log P: 6.151047
• Molar Refractivity: 95.8364 cm^3
• Polarizability: 37.474457 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false