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

• ChemBase ID: 37766
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)CCCC(=O)O
• Canonical SMILES: O=C(c1nnc(s1)CCCC(=O)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H15N3O3S/c1-9-5-7-10(8-6-9)15-13(20)14-17-16-11(21-14)3-2-4-12(18)19/h5-8H,2-4H2,1H3,(H,15,20)(H,18,19)
• InChIKey: PXYKWRGUEYUEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028270
• PubChem SID: 161001073
• PubChem CID: 25220645

CALCULATED PROPERTIES

• Acid pKa: 3.299531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05970886
• LogD (pH = 7.4): -1.3050834
• Log P: 2.123639
• Molar Refractivity: 81.3761 cm^3
• Polarizability: 29.610275 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false