N-(1H-indol-5-yl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36638
• Molecular Formular: C13H11N3O2S2
• Molecular Mass: 305.37534
• Monoisotopic Mass: 305.02926861
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc2c([nH]cc2)cc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H11N3O2S2/c17-11(6-10-12(18)16-13(19)20-10)15-8-1-2-9-7(5-8)3-4-14-9/h1-5,10,14H,6H2,(H,15,17)(H,16,18,19)
• InChIKey: QMDLQMQGVJDLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-1H-Indol-5-yl-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027914
• PubChem SID: 160999945
• PubChem CID: 25220322

CALCULATED PROPERTIES

• Acid pKa: 6.0174513
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9574484
• LogD (pH = 7.4): 1.098663
• Log P: 2.0632672
• Molar Refractivity: 81.8814 cm^3
• Polarizability: 32.18685 Å^3
• Polar Surface Area: 74.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false