2,4-dichlorophenyl 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxylate

• ChemBase ID: 83234
• Molecular Formular: C16H7Cl4NO2S
• Molecular Mass: 419.10928
• Monoisotopic Mass: 416.89516019
• SMILES: s1c(c(C(=O)Oc2ccc(cc2Cl)Cl)c(n1)Cl)c1ccccc1Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(=O)c1c(Cl)nsc1c1ccccc1Cl
• InChI: InChI=1S/C16H7Cl4NO2S/c17-8-5-6-12(11(19)7-8)23-16(22)13-14(24-21-15(13)20)9-3-1-2-4-10(9)18/h1-7H
• InChIKey: KSQNMEXPFUBVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxylate
• IUPAC Traditional name: 2,4-dichlorophenyl 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxylate
• Synonyms: 2,4-dichlorophenyl 3-chloro-5-(2-chlorophenyl)isothiazole-4-carboxylate

Database IDs

• MDL Number: MFCD00219889
• PubChem SID: 162070353
• PubChem CID: 2779910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8845816
• LogD (pH = 7.4): 6.884582
• Log P: 6.884582
• Molar Refractivity: 99.0027 cm^3
• Polarizability: 38.94604 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false