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

• ChemBase ID: 37357
• Molecular Formular: C11H7NO3S2
• Molecular Mass: 265.30818
• Monoisotopic Mass: 264.98673509
• SMILES: C\1(=C/c2c(cccc2)C(=O)O)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccccc2C(=O)O)/S1
• InChI: InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-3-1-2-4-7(6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5+
• InChIKey: SGVBAFTXLZKMIP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56661-83-7
• MDL Number: MFCD04969079
• PubChem SID: 161000664
• PubChem CID: 1205037

CALCULATED PROPERTIES

• Acid pKa: 3.711475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4737411
• LogD (pH = 7.4): -1.8643374
• Log P: 2.388557
• Molar Refractivity: 69.9259 cm^3
• Polarizability: 26.14601 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