2-{5-[(dimethyl-1,3-thiazol-2-yl)carbamoyl]-2-oxo-1,2-dihydropyridin-1-yl}acetic acid

• ChemBase ID: 38232
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: c1(nc(c(s1)C)C)NC(=O)c1cn(c(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)C(=O)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C13H13N3O4S/c1-7-8(2)21-13(14-7)15-12(20)9-3-4-10(17)16(5-9)6-11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H,14,15,20)
• InChIKey: ADYRBDDTEOSLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(dimethyl-1,3-thiazol-2-yl)carbamoyl]-2-oxo-1,2-dihydropyridin-1-yl}acetic acid
• IUPAC Traditional name: {5-[(dimethyl-1,3-thiazol-2-yl)carbamoyl]-2-oxopyridin-1-yl}acetic acid
• Synonyms: [5-(4,5-Dimethyl-thiazol-2-ylcarbamoyl)-2-oxo-2H-pyridin-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD12028504
• PubChem SID: 161001539
• PubChem CID: 46737107

CALCULATED PROPERTIES

• Acid pKa: 3.6285894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1603268
• LogD (pH = 7.4): -2.6251202
• Log P: 0.7081508
• Molar Refractivity: 77.6326 cm^3
• Polarizability: 28.255451 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false