4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase ID: 228783
• Molecular Formular: C12H11NO3S3
• Molecular Mass: 313.41564
• Monoisotopic Mass: 312.99010622
• SMILES: N1(C(=S)S/C(=C\c2sccc2)/C1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=S)S/C(=C\c2cccs2)/C1=O
• InChI: InChI=1S/C12H11NO3S3/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)/b9-7-
• InChIKey: ZITLVBDLNPUREM-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC Traditional name: 4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
• Synonyms: 4-(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-butyric acid

Database IDs

• MDL Number: MFCD01472239
• PubChem SID: 164284693
• PubChem CID: 1202261

CALCULATED PROPERTIES

• Acid pKa: 4.656289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9790614
• LogD (pH = 7.4): 0.20141803
• Log P: 2.8800433
• Molar Refractivity: 81.5375 cm^3
• Polarizability: 31.121277 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%