ethyl 5-amino-2-phenyl-3-sulfanylidene-2,3-dihydro-1,2-thiazole-4-carboxylate

• ChemBase ID: 229873
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: c1(=S)c(c(sn1c1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sn(c1=S)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S2/c1-2-16-12(15)9-10(13)18-14(11(9)17)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
• InChIKey: VOCCWGKPJJSHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-phenyl-3-sulfanylidene-2,3-dihydro-1,2-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate
• Synonyms: 5-Amino-2-phenyl-3-thioxo-2,3-dihydro-isothiazole-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03476819
• PubChem SID: 164285783
• PubChem CID: 2346917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.677628
• LogD (pH = 7.4): 2.677628
• Log P: 2.677628
• Molar Refractivity: 86.7134 cm^3
• Polarizability: 29.969421 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.908

Product Information

• Purity: 95%