({5-[(3-phenylpropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}carbamoyl)formic acid

• ChemBase ID: 59129
• Molecular Formular: C13H13N3O3S2
• Molecular Mass: 323.39062
• Monoisotopic Mass: 323.03983329
• SMILES: c1(sc(nn1)SCCCc1ccccc1)NC(=O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)Nc1nnc(s1)SCCCc1ccccc1
• InChI: InChI=1S/C13H13N3O3S2/c17-10(11(18)19)14-12-15-16-13(21-12)20-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,18,19)(H,14,15,17)
• InChIKey: SHLGHAKVVXXAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(3-phenylpropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}carbamoyl)formic acid
• IUPAC Traditional name: ({5-[(3-phenylpropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}carbamoyl)formic acid
• Synonyms: Oxo({5-[(3-phenylpropyl)thio]-1,3,4-thiadiazol-2-yl}amino)acetic acid

Database IDs

• MDL Number: MFCD15181868
• PubChem SID: 162063892
• PubChem CID: 51138219

CALCULATED PROPERTIES

• Acid pKa: 1.3804117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13547473
• LogD (pH = 7.4): -0.23212557
• Log P: 3.2962387
• Molar Refractivity: 83.7704 cm^3
• Polarizability: 30.877953 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false