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

• ChemBase ID: 37759
• Molecular Formular: C13H11N3O5S
• Molecular Mass: 321.30854
• Monoisotopic Mass: 321.04194147
• SMILES: s1c(nnc1C(=O)Nc1ccc2c(c1)OCO2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc(s1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11N3O5S/c17-11(18)4-3-10-15-16-13(22-10)12(19)14-7-1-2-8-9(5-7)21-6-20-8/h1-2,5H,3-4,6H2,(H,14,19)(H,17,18)
• InChIKey: CYHJYGIKPBETMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4-thiadiazol-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4-thiadiazol-2-yl}propanoic acid
• Synonyms: 3-{5-[(1,3-Benzodioxol-5-ylamino)carbonyl]-1,3,4-thiadiazol-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD12028263
• PubChem SID: 161001066
• PubChem CID: 25220638

CALCULATED PROPERTIES

• Acid pKa: 3.1417143
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5432364
• LogD (pH = 7.4): -2.6857793
• Log P: 0.78888255
• Molar Refractivity: 77.5008 cm^3
• Polarizability: 28.628578 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false