3-{5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}propanoic acid

• ChemBase ID: 37749
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc(s1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C13H13N3O3S/c1-8-3-2-4-9(7-8)14-12(19)13-16-15-10(20-13)5-6-11(17)18/h2-4,7H,5-6H2,1H3,(H,14,19)(H,17,18)
• InChIKey: QRRORNSZZSWZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}propanoic acid
• Synonyms: 3-(5-{[(3-Methylphenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD12028253
• PubChem SID: 161001056
• PubChem CID: 25220628

CALCULATED PROPERTIES

• Acid pKa: 3.2140934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5850162
• LogD (pH = 7.4): -1.7658513
• Log P: 1.6790705
• Molar Refractivity: 76.7751 cm^3
• Polarizability: 27.784979 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false