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

• ChemBase ID: 37730
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)OC)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnc(s1)CCC(=O)O
• InChI: InChI=1S/C13H13N3O4S/c1-20-9-4-2-3-8(7-9)14-12(19)13-16-15-10(21-13)5-6-11(17)18/h2-4,7H,5-6H2,1H3,(H,14,19)(H,17,18)
• InChIKey: WWQUZTZUNMXSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028236
• PubChem SID: 161001037
• PubChem CID: 25220611

CALCULATED PROPERTIES

• Acid pKa: 3.1615398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3055017
• LogD (pH = 7.4): -2.4536994
• Log P: 1.0079778
• Molar Refractivity: 78.1971 cm^3
• Polarizability: 28.58952 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false