3-chloro-5-(2-chlorophenyl)-N-[(dimethylamino)methylidene]-1,2-thiazole-4-carboxamide

• ChemBase ID: 83238
• Molecular Formular: C13H11Cl2N3OS
• Molecular Mass: 328.21694
• Monoisotopic Mass: 326.99998835
• SMILES: s1c(c(c(n1)Cl)C(=O)/N=C/N(C)C)c1c(cccc1)Cl
• Canonical SMILES: CN(/C=N/C(=O)c1c(Cl)nsc1c1ccccc1Cl)C
• InChI: InChI=1S/C13H11Cl2N3OS/c1-18(2)7-16-13(19)10-11(20-17-12(10)15)8-5-3-4-6-9(8)14/h3-7H,1-2H3
• InChIKey: LWSWRLFVVFONOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-chlorophenyl)-N-[(dimethylamino)methylidene]-1,2-thiazole-4-carboxamide
• IUPAC Traditional name: 3-chloro-5-(2-chlorophenyl)-N-[(dimethylamino)methylidene]-1,2-thiazole-4-carboxamide
• Synonyms: N4-[(dimethylamino)methylidene]-3-chloro-5-(2-chlorophenyl)isothiazole-4-carboxamide

Database IDs

• MDL Number: MFCD00178893
• PubChem SID: 162070357
• PubChem CID: 2779917

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9628963
• LogD (pH = 7.4): 2.962917
• Log P: 2.9629176
• Molar Refractivity: 83.7925 cm^3
• Polarizability: 32.244324 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true