[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl][(2,6-dichlorophenyl)sulfanyl]methanone

• ChemBase ID: 83236
• Molecular Formular: C16H7Cl4NOS2
• Molecular Mass: 435.17488
• Monoisotopic Mass: 432.87231657
• SMILES: s1c(c(C(=O)Sc2c(cccc2Cl)Cl)c(n1)Cl)c1c(cccc1)Cl
• Canonical SMILES: Clc1cccc(c1SC(=O)c1c(Cl)nsc1c1ccccc1Cl)Cl
• InChI: InChI=1S/C16H7Cl4NOS2/c17-9-5-2-1-4-8(9)13-12(15(20)21-24-13)16(22)23-14-10(18)6-3-7-11(14)19/h1-7H
• InChIKey: QRZQXHZSFFIAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl][(2,6-dichlorophenyl)sulfanyl]methanone
• IUPAC Traditional name: [3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl][(2,6-dichlorophenyl)sulfanyl]methanone
• Synonyms: S-(2,6-dichlorophenyl) 3-chloro-5-(2-chlorophenyl)isothiazole-4-carbothioate

Database IDs

• MDL Number: MFCD01566611
• PubChem SID: 162070355
• PubChem CID: 2779914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.359136
• LogD (pH = 7.4): 7.3591366
• Log P: 7.3591366
• Molar Refractivity: 105.446 cm^3
• Polarizability: 41.31433 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false