2-[2-acetamido-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 122988
• Molecular Formular: C11H10N2O3S2
• Molecular Mass: 282.3387
• Monoisotopic Mass: 282.01328419
• SMILES: c1(c(sc(n1)NC(=O)C)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1cccs1)NC(=O)C
• InChI: InChI=1S/C11H10N2O3S2/c1-6(14)12-11-13-10(7-3-2-4-17-7)8(18-11)5-9(15)16/h2-4H,5H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: ZZAFKMWONIRBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-acetamido-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-acetamido-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: 2-(2-acetamido-4-(thiophen-2-yl)thiazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162217341
• PubChem CID: 16642627

CALCULATED PROPERTIES

• Acid pKa: 4.128196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7475442
• LogD (pH = 7.4): -0.9467645
• Log P: 2.1344104
• Molar Refractivity: 68.3485 cm^3
• Polarizability: 26.896692 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true