N-(4-chloro-3-nitrophenyl)-2-[(2-chloro-6-methylphenyl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 86517
• Molecular Formular: C18H13Cl2N3O3S
• Molecular Mass: 422.28512
• Monoisotopic Mass: 421.00546765
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)c1csc(n1)Cc1c(cccc1Cl)C)Cl)[O-]
• Canonical SMILES: O=C(c1csc(n1)Cc1c(C)cccc1Cl)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C18H13Cl2N3O3S/c1-10-3-2-4-13(19)12(10)8-17-22-15(9-27-17)18(24)21-11-5-6-14(20)16(7-11)23(25)26/h2-7,9H,8H2,1H3,(H,21,24)
• InChIKey: ODONYYCPHPQEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrophenyl)-2-[(2-chloro-6-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-nitrophenyl)-2-[(2-chloro-6-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(2-chloro-6-methylbenzyl)-N-(4-chloro-3-nitrophenyl)-1,3-thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD02090447
• PubChem SID: 162073633
• PubChem CID: 44119086

CALCULATED PROPERTIES

• Acid pKa: 8.137994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.727723
• LogD (pH = 7.4): 5.6596947
• Log P: 5.728673
• Molar Refractivity: 107.566 cm^3
• Polarizability: 39.610256 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false