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

• ChemBase ID: 37359
• Molecular Formular: C12H9NO3S2
• Molecular Mass: 279.33476
• Monoisotopic Mass: 279.00238515
• SMILES: C\1(=C/c2ccc(cc2)C(=O)OC)/C(=O)N=C(S1)S
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+
• InChIKey: JGFXKXPPIIPAFJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 304861-41-4
• MDL Number: MFCD04969052
• PubChem SID: 161000666
• PubChem CID: 1204563

CALCULATED PROPERTIES

• Acid pKa: 5.715938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.546706
• LogD (pH = 7.4): 1.692382
• Log P: 2.734451
• Molar Refractivity: 74.695 cm^3
• Polarizability: 28.22516 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false