4-{[(2Z)-5,5-dioxo-3-phenyl-hexahydro-1,5λ6,3-[1λ6]thieno[3,4-d][1,3]thiazol-2-ylidene]carbamoyl}butanoic acid

• ChemBase ID: 122612
• Molecular Formular: C16H18N2O5S2
• Molecular Mass: 382.45452
• Monoisotopic Mass: 382.06571369
• SMILES: C\1(=N\C(=O)CCCC(=O)O)/N(C2C(S1)CS(=O)(=O)C2)c1ccccc1
• Canonical SMILES: OC(=O)CCCC(=O)/N=C/1\SC2C(N1c1ccccc1)CS(=O)(=O)C2
• InChI: InChI=1S/C16H18N2O5S2/c19-14(7-4-8-15(20)21)17-16-18(11-5-2-1-3-6-11)12-9-25(22,23)10-13(12)24-16/h1-3,5-6,12-13H,4,7-10H2,(H,20,21)/b17-16-
• InChIKey: CBUFSKLAOUSFDV-MSUUIHNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2Z)-5,5-dioxo-3-phenyl-hexahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[(2Z)-5,5-dioxo-3-phenyl-tetrahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]carbamoyl}butanoic acid
• Synonyms: (Z)-5-((5,5-dioxido-3-phenyltetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-5-oxopentanoic acid

Database IDs

• PubChem SID: 162216965
• PubChem CID: 4268774

CALCULATED PROPERTIES

• Acid pKa: 3.7895303
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.929399
• LogD (pH = 7.4): -2.4842482
• Log P: 0.7829131
• Molar Refractivity: 93.1962 cm^3
• Polarizability: 37.10885 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true