ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate

• ChemBase ID: 76718
• Molecular Formular: C14H16N2O4S2
• Molecular Mass: 340.41784
• Monoisotopic Mass: 340.055149
• SMILES: n1(c2c(ccc(c2)OC)OC)c(c(C(=O)OCC)sc1=S)N
• Canonical SMILES: CCOC(=O)c1sc(=S)n(c1N)c1cc(OC)ccc1OC
• InChI: InChI=1S/C14H16N2O4S2/c1-4-20-13(17)11-12(15)16(14(21)22-11)9-7-8(18-2)5-6-10(9)19-3/h5-7H,4,15H2,1-3H3
• InChIKey: RSSXEJBXRZYZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-amino-2,3-dihydro-3-(2,5-dimethoxyphenyl)-2-thioxo-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD02089336
• PubChem SID: 162041621
• PubChem CID: 630991

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7613354
• LogD (pH = 7.4): 2.7613385
• Log P: 2.7613385
• Molar Refractivity: 100.1887 cm^3
• Polarizability: 35.045994 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant