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

• ChemBase ID: 116792
• Molecular Formular: C14H15N3OS2
• Molecular Mass: 305.4184
• Monoisotopic Mass: 305.06565412
• SMILES: s1c(c(nc1SCC(=O)NC1CC1)c1ccccc1)N
• Canonical SMILES: O=C(NC1CC1)CSc1sc(c(n1)c1ccccc1)N
• InChI: InChI=1S/C14H15N3OS2/c15-13-12(9-4-2-1-3-5-9)17-14(20-13)19-8-11(18)16-10-6-7-10/h1-5,10H,6-8,15H2,(H,16,18)
• InChIKey: JWBBOGDLFVNFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986867
• PubChem SID: 162101047
• PubChem CID: 33679174

CALCULATED PROPERTIES

• Acid pKa: 15.131856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3635435
• LogD (pH = 7.4): 2.363598
• Log P: 2.3635988
• Molar Refractivity: 82.2854 cm^3
• Polarizability: 32.94171 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.158

Product Information

• Purity: 95+%