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

• ChemBase ID: 37835
• Molecular Formular: C14H15N3O4S
• Molecular Mass: 321.3516
• Monoisotopic Mass: 321.07832698
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)OC)CCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnc(s1)CCCC(=O)O
• InChI: InChI=1S/C14H15N3O4S/c1-21-10-7-5-9(6-8-10)15-13(20)14-17-16-11(22-14)3-2-4-12(18)19/h5-8H,2-4H2,1H3,(H,15,20)(H,18,19)
• InChIKey: YMBMMPBSKQTCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028350
• PubChem SID: 161001142
• PubChem CID: 25220723

CALCULATED PROPERTIES

• Acid pKa: 3.302902
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7276455
• LogD (pH = 7.4): -1.9788935
• Log P: 1.4525465
• Molar Refractivity: 82.7981 cm^3
• Polarizability: 30.410318 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false