ethyl 5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate

• ChemBase ID: 37853
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C13H13N3O4S/c1-3-20-13(18)12-16-15-11(21-12)10(17)14-8-4-6-9(19-2)7-5-8/h4-7H,3H2,1-2H3,(H,14,17)
• InChIKey: KHVXPCXSWFYACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• Synonyms: Ethyl 5-{[(4-methoxyphenyl)amino]carbonyl}-1,3,4-thiadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD12028371
• PubChem SID: 161001160
• PubChem CID: 12062872

CALCULATED PROPERTIES

• Molar Refractivity: 79.1142 cm^3
• Polarizability: 28.828953 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.007432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5977519
• LogD (pH = 7.4): 1.5878205
• Log P: 1.5978801

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false