1-[4-amino-2-(methylsulfanyl)-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 85129
• Molecular Formular: C13H11ClN2OS2
• Molecular Mass: 310.82224
• Monoisotopic Mass: 310.00013266
• SMILES: n1c(sc(c1N)C(=O)/C=C/c1ccc(cc1)Cl)SC
• Canonical SMILES: CSc1nc(c(s1)C(=O)/C=C/c1ccc(cc1)Cl)N
• InChI: InChI=1S/C13H11ClN2OS2/c1-18-13-16-12(15)11(19-13)10(17)7-4-8-2-5-9(14)6-3-8/h2-7H,15H2,1H3
• InChIKey: XVRSGCDTFOQNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-2-(methylsulfanyl)-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[4-amino-2-(methylsulfanyl)-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-en-1-one
• Synonyms: 1-[4-amino-2-(methylthio)-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00277993
• PubChem SID: 162072245
• PubChem CID: 5712188

CALCULATED PROPERTIES

• Acid pKa: 15.700402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0135984
• LogD (pH = 7.4): 5.013601
• Log P: 5.013601
• Molar Refractivity: 83.9204 cm^3
• Polarizability: 31.050028 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false