2-[2-(benzylsulfanyl)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 36725
• Molecular Formular: C12H11NO3S2
• Molecular Mass: 281.35064
• Monoisotopic Mass: 281.01803522
• SMILES: S1C(C(=O)N=C1SCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1SC(=NC1=O)SCc1ccccc1
• InChI: InChI=1S/C12H11NO3S2/c14-10(15)6-9-11(16)13-12(18-9)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
• InChIKey: ZYPCJXUFAPZWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzylsulfanyl)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(benzylsulfanyl)-4-oxo-5H-1,3-thiazol-5-yl]acetic acid
• Synonyms: [2-(Benzylthio)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

Database IDs

• MDL Number: MFCD12027989
• PubChem SID: 161000032
• PubChem CID: 25220395

CALCULATED PROPERTIES

• Acid pKa: 3.793482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8294165
• LogD (pH = 7.4): -0.72746193
• Log P: 2.5379076
• Molar Refractivity: 71.8304 cm^3
• Polarizability: 28.178211 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false