ethyl 5-chloro-1,3-thiazole-4-carboxylate

• ChemBase ID: 294924
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: CCOC(=O)c1c(Cl)scn1
• Canonical SMILES: CCOC(=O)c1ncsc1Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3
• InChIKey: FUWZDBRUOMUDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 5-chlorothiazole-4-carboxylate

Database IDs

• CAS Number: 425392-45-6
• MDL Number: MFCD22494956
• PubChem SID: 180680455
• PubChem CID: 58758599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9482143
• LogD (pH = 7.4): 1.9482145
• Log P: 1.9482145
• Molar Refractivity: 41.633 cm^3
• Polarizability: 16.530045 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%