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

• ChemBase ID: 76717
• Molecular Formular: C12H10Cl2N2O2S2
• Molecular Mass: 349.256
• Monoisotopic Mass: 347.95607493
• SMILES: n1(c2cc(c(cc2)Cl)Cl)c(c(C(=O)OCC)sc1=S)N
• Canonical SMILES: CCOC(=O)c1sc(=S)n(c1N)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O2S2/c1-2-18-11(17)9-10(15)16(12(19)20-9)6-3-4-7(13)8(14)5-6/h3-5H,2,15H2,1H3
• InChIKey: XIQXCLCXXOGZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089330
• PubChem SID: 162041620
• PubChem CID: 2063922

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.284769
• LogD (pH = 7.4): 4.2847705
• Log P: 4.2847705
• Molar Refractivity: 96.8719 cm^3
• Polarizability: 33.809483 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: Irritant