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

• ChemBase ID: 37762
• Molecular Formular: C15H13N5O3S2
• Molecular Mass: 375.42542
• Monoisotopic Mass: 375.0459813
• SMILES: s1c(nnc1C(=O)Nc1nnc(s1)c1ccccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nnc(s1)C(=O)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C15H13N5O3S2/c21-11(22)8-4-7-10-17-19-14(24-10)12(23)16-15-20-18-13(25-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22)(H,16,20,23)
• InChIKey: NMMXKVIZIOHLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028266
• PubChem SID: 161001069
• PubChem CID: 25220641

CALCULATED PROPERTIES

• Acid pKa: 3.0839107
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.71264887
• LogD (pH = 7.4): -2.620439
• Log P: 2.094284
• Molar Refractivity: 106.241 cm^3
• Polarizability: 35.12039 Å^3
• Polar Surface Area: 117.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false