2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)sulfanyl]-N-methylacetamide

• ChemBase ID: 118793
• Molecular Formular: C12H13N3OS2
• Molecular Mass: 279.38112
• Monoisotopic Mass: 279.05000405
• SMILES: s1c(c(nc1SCC(=O)NC)c1ccccc1)N
• Canonical SMILES: CNC(=O)CSc1sc(c(n1)c1ccccc1)N
• InChI: InChI=1S/C12H13N3OS2/c1-14-9(16)7-17-12-15-10(11(13)18-12)8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,16)
• InChIKey: MLAFLEXOFYGIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)sulfanyl]-N-methylacetamide
• IUPAC Traditional name: 2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)sulfanyl]-N-methylacetamide
• Synonyms: 2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)thio]-N-methylacetamide

Database IDs

• MDL Number: MFCD11588202
• PubChem SID: 162102826
• PubChem CID: 25584619

CALCULATED PROPERTIES

• Acid pKa: 15.349462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.897979
• LogD (pH = 7.4): 1.8980336
• Log P: 1.8980343
• Molar Refractivity: 75.0742 cm^3
• Polarizability: 29.987164 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.505

Product Information

• Purity: 95+%