2-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzamide

• ChemBase ID: 36628
• Molecular Formular: C12H11N3O3S2
• Molecular Mass: 309.36404
• Monoisotopic Mass: 309.02418323
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(C(=O)N)cccc1)S
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H11N3O3S2/c13-10(17)6-3-1-2-4-7(6)14-9(16)5-8-11(18)15-12(19)20-8/h1-4,8H,5H2,(H2,13,17)(H,14,16)(H,15,18,19)
• InChIKey: FJPAEVHLCBQRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzamide
• IUPAC Traditional name: 2-[2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamido]benzamide
• Synonyms: 2-{[(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzamide

Database IDs

• MDL Number: MFCD12027904
• PubChem SID: 160999935
• PubChem CID: 25220312

CALCULATED PROPERTIES

• Acid pKa: 5.838648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3153229
• LogD (pH = 7.4): 0.4493036
• Log P: 1.4651455
• Molar Refractivity: 79.8733 cm^3
• Polarizability: 29.898073 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false