3-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]propanoic acid

• ChemBase ID: 37752
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: s1c(nnc1C(=O)Nc1ccccc1)CCC(=O)O
• Canonical SMILES: O=C(c1nnc(s1)CCC(=O)O)Nc1ccccc1
• InChI: InChI=1S/C12H11N3O3S/c16-10(17)7-6-9-14-15-12(19-9)11(18)13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,18)(H,16,17)
• InChIKey: CFBBVAKTGBLVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]propanoic acid
• Synonyms: 3-[5-(Anilinocarbonyl)-1,3,4-thiadiazol-2-yl]-propanoic acid

Database IDs

• MDL Number: MFCD12028256
• PubChem SID: 161001059
• PubChem CID: 25220631

CALCULATED PROPERTIES

• Acid pKa: 3.1943455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1170189
• LogD (pH = 7.4): -2.2844803
• Log P: 1.165649
• Molar Refractivity: 71.7339 cm^3
• Polarizability: 26.033854 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