5-oxo-1-(2-phenylethyl)-4-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]-2,5-dihydro-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 72286
• Molecular Formular: C15H14N4O3S2
• Molecular Mass: 362.42666
• Monoisotopic Mass: 362.05073233
• SMILES: C1(=O)C(=C(CN1CCc1ccccc1)C(=O)O)Nc1sc(nn1)S
• Canonical SMILES: Sc1nnc(s1)NC1=C(CN(C1=O)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H14N4O3S2/c20-12-11(16-14-17-18-15(23)24-14)10(13(21)22)8-19(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)(H,18,23)(H,21,22)
• InChIKey: YVVKSSWRGKFZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(2-phenylethyl)-4-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]-2,5-dihydro-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(2-phenylethyl)-4-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]-2H-pyrrole-3-carboxylic acid
• Synonyms: 4-[(5-Mercapto-1,3,4-thiadiazol-2-yl)amino]-5-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-3-carboxylic acid

Database IDs

• PubChem SID: 162104097
• PubChem CID: 49875698

CALCULATED PROPERTIES

• Acid pKa: 2.8918984
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1809925
• LogD (pH = 7.4): -2.5990005
• Log P: 1.3983834
• Molar Refractivity: 95.7062 cm^3
• Polarizability: 34.795277 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT