ethyl 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 86515
• Molecular Formular: C12H9Cl2NO2S
• Molecular Mass: 302.17636
• Monoisotopic Mass: 300.97310489
• SMILES: n1c(c2c(c(ccc2)Cl)Cl)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO2S/c1-2-17-12(16)9-6-18-11(15-9)7-4-3-5-8(13)10(7)14/h3-6H,2H2,1H3
• InChIKey: DZFFVJGNGVCFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 175276-86-5
• MDL Number: MFCD00111951
• PubChem SID: 162073631
• PubChem CID: 2743900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.411033
• LogD (pH = 7.4): 4.4110336
• Log P: 4.4110336
• Molar Refractivity: 82.3795 cm^3
• Polarizability: 28.527494 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true