ethyl 2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 83153
• Molecular Formular: C10H8BrNO2S2
• Molecular Mass: 318.21002
• Monoisotopic Mass: 316.9179825
• SMILES: n1c(c2ccc(s2)Br)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(s1)Br
• InChI: InChI=1S/C10H8BrNO2S2/c1-2-14-10(13)6-5-15-9(12-6)7-3-4-8(11)16-7/h3-5H,2H2,1H3
• InChIKey: UQDNCYJCQLXMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(5-bromo-2-thienyl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 423768-45-0
• MDL Number: MFCD03407345
• PubChem SID: 162070272
• PubChem CID: 2779725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9148405
• LogD (pH = 7.4): 3.9148407
• Log P: 3.9148407
• Molar Refractivity: 76.4425 cm^3
• Polarizability: 26.35893 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH