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

• ChemBase ID: 37757
• Molecular Formular: C10H11N5O3S2
• Molecular Mass: 313.35604
• Monoisotopic Mass: 313.03033124
• SMILES: s1c(nnc1C(=O)Nc1nnc(s1)CC)CCC(=O)O
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1nnc(s1)CCC(=O)O
• InChI: InChI=1S/C10H11N5O3S2/c1-2-5-12-15-10(20-5)11-8(18)9-14-13-6(19-9)3-4-7(16)17/h2-4H2,1H3,(H,16,17)(H,11,15,18)
• InChIKey: ISIAWXAYUSUEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028261
• PubChem SID: 161001064
• PubChem CID: 25220636

CALCULATED PROPERTIES

• Acid pKa: 2.802926
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5920718
• LogD (pH = 7.4): -4.292194
• Log P: 0.44854572
• Molar Refractivity: 75.606 cm^3
• Polarizability: 26.806187 Å^3
• Polar Surface Area: 117.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false