diethyl (4-amino-3-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)phosphonate

• ChemBase ID: 120601
• Molecular Formular: C13H17N2O3PS2
• Molecular Mass: 344.389441
• Monoisotopic Mass: 344.04182104
• SMILES: c1(c(n(c(=S)s1)c1ccccc1)N)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1sc(=S)n(c1N)c1ccccc1)OCC
• InChI: InChI=1S/C13H17N2O3PS2/c1-3-17-19(16,18-4-2)12-11(14)15(13(20)21-12)10-8-6-5-7-9-10/h5-9H,3-4,14H2,1-2H3
• InChIKey: GKVQWKMORNJGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (4-amino-3-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)phosphonate
• IUPAC Traditional name: diethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-ylphosphonate
• Synonyms: diethyl (4-amino-3-phenyl-2-thioxo-2,3-dihydrothiazol-5-yl)phosphonate

Database IDs

• PubChem SID: 162214954
• PubChem CID: 1989320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5162253
• LogD (pH = 7.4): 3.5162287
• Log P: 3.5162287
• Molar Refractivity: 98.8528 cm^3
• Polarizability: 35.744854 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true