2-{[(5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-1,3,4-thiadiazol-2-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 37779
• Molecular Formular: C15H15N3O5S2
• Molecular Mass: 381.4267
• Monoisotopic Mass: 381.0453126
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C(=O)OCC)CSCC(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1nnc(s1)CSCC(=O)O
• InChI: InChI=1S/C15H15N3O5S2/c1-2-23-15(22)9-3-5-10(6-4-9)16-13(21)14-18-17-11(25-14)7-24-8-12(19)20/h3-6H,2,7-8H2,1H3,(H,16,21)(H,19,20)
• InChIKey: FMQWNGMJMIEASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-1,3,4-thiadiazol-2-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-1,3,4-thiadiazol-2-yl)methyl]sulfanyl}acetic acid
• Synonyms: ({[5-({[4-(Ethoxycarbonyl)phenyl]amino}carbonyl)-1,3,4-thiadiazol-2-yl]methyl}thio)acetic acid

Database IDs

• MDL Number: MFCD12028284
• PubChem SID: 161001086
• PubChem CID: 25220659

CALCULATED PROPERTIES

• Polar Surface Area: 118.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.0161338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9670086
• LogD (pH = 7.4): -2.0246637
• Log P: 1.4812953
• Molar Refractivity: 96.3269 cm^3
• Polarizability: 35.434273 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false