ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C31H25BrF3N3O4S — CID 166088038

About ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 166088038) has the molecular formula C31H25BrF3N3O4S and a molecular weight of 672.52 g/mol. Its IUPAC name is ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 166088038
• Molecular Formula: C31H25BrF3N3O4S
• Molecular Weight: 672.52 g/mol
• Exact Mass: 671.07
• IUPAC Name: ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)c4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H25BrF3N3O4S/c1-2-40-31(39)19-10-25(35)30-26(11-19)38(15-21-6-7-41-21)28(37-30)12-18-9-24(34)22(13-23(18)33)17-4-3-5-20(8-17)42-16-29-36-14-27(32)43-29/h3-5,8-11,13-14,21H,2,6-7,12,15-16H2,1H3
• InChIKey: ARLKOLMPHODNRQ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 166088038) is ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)c4)cc3F)n(CC3CCO3)c2c1.

What is the InChIKey of ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is ARLKOLMPHODNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrF3N3O4S/c1-2-40-31(39)19-10-25(35)30-26(11-19)38(15-21-6-7-41-21)28(37-30)12-18-9-24(34)22(13-23(18)33)17-4-3-5-20(8-17)42-16-29-36-14-27(32)43-29/h3-5,8-11,13-14,21H,2,6-7,12,15-16H2,1H3.

What are the key properties of ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 672.52 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[3-[(5-bromo-1,3-thiazol-2-yl)methoxy]phenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166088038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).