4-chloro-3-(2-chloroethyl)-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 122462
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: n1(c(=O)sc(c1Cl)C=O)CCCl
• Canonical SMILES: Clc1c(C=O)sc(=O)n1CCCl
• InChI: InChI=1S/C6H5Cl2NO2S/c7-1-2-9-5(8)4(3-10)12-6(9)11/h3H,1-2H2
• InChIKey: RSYVJGLBXLEGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(2-chloroethyl)-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-3-(2-chloroethyl)-2-oxo-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-3-(2-chloroethyl)-2-oxo-2,3-dihydrothiazole-5-carbaldehyde

Database IDs

• PubChem SID: 162216815
• PubChem CID: 16394938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4692017
• LogD (pH = 7.4): 1.4692017
• Log P: 1.4692017
• Molar Refractivity: 60.3082 cm^3
• Polarizability: 19.089521 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true