N-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]thiomorpholine-4-carboxamide

• ChemBase ID: 83244
• Molecular Formular: C14H13Cl2N3OS2
• Molecular Mass: 374.30852
• Monoisotopic Mass: 372.98770941
• SMILES: s1c(c(NC(=O)N2CCSCC2)c(n1)Cl)c1c(cccc1)Cl
• Canonical SMILES: O=C(N1CCSCC1)Nc1c(Cl)nsc1c1ccccc1Cl
• InChI: InChI=1S/C14H13Cl2N3OS2/c15-10-4-2-1-3-9(10)12-11(13(16)18-22-12)17-14(20)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,17,20)
• InChIKey: GTMFZDOKBVYBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]thiomorpholine-4-carboxamide
• Synonyms: N4-[3-chloro-5-(2-chlorophenyl)isothiazol-4-yl]thiomorpholine-4-carboxamide

Database IDs

• MDL Number: MFCD00108538
• PubChem SID: 162070363
• PubChem CID: 2779926

CALCULATED PROPERTIES

• Acid pKa: 10.384487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7277272
• LogD (pH = 7.4): 3.7273057
• Log P: 3.727733
• Molar Refractivity: 96.2834 cm^3
• Polarizability: 36.829468 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true