4-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoic acid

• ChemBase ID: 37358
• Molecular Formular: C11H7NO3S2
• Molecular Mass: 265.30818
• Monoisotopic Mass: 264.98673509
• SMILES: C\1(=C/c2ccc(cc2)C(=O)O)/C(=O)N=C(S1)S
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5+
• InChIKey: CEGWYNRNQDQLNJ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(5E)-4-oxo-2-sulfanyl-1,3-thiazol-5-ylidene]methyl}benzoic acid
• Synonyms: 4-[(E)-(2-Mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid

Database IDs

• CAS Number: 103987-82-2
• MDL Number: MFCD04969080
• PubChem SID: 161000665
• PubChem CID: 1201237

CALCULATED PROPERTIES

• Acid pKa: 4.0562935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8100737
• LogD (pH = 7.4): -1.6502662
• Log P: 2.388557
• Molar Refractivity: 69.9259 cm^3
• Polarizability: 26.144299 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false