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

• ChemBase ID: 83235
• Molecular Formular: C16H8Cl2N2O4S
• Molecular Mass: 395.21672
• Monoisotopic Mass: 393.95818311
• SMILES: s1c(c(C(=O)Oc2ccc(cc2)[N+](=O)[O-])c(n1)Cl)c1ccccc1Cl
• Canonical SMILES: O=C(c1c(Cl)nsc1c1ccccc1Cl)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H8Cl2N2O4S/c17-12-4-2-1-3-11(12)14-13(15(18)19-25-14)16(21)24-10-7-5-9(6-8-10)20(22)23/h1-8H
• InChIKey: KJDJRVPTUDNZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174661
• PubChem SID: 162070354
• PubChem CID: 2779912

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6164765
• LogD (pH = 7.4): 5.616477
• Log P: 5.616477
• Molar Refractivity: 96.7178 cm^3
• Polarizability: 37.04844 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false