ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate

C24H20BrFN2O2S — CID 46101486

IUPACethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(Br)cc1F)n2Cc1ccccc1
InChIInChI=1S/C24H20BrFN2O2S/c1-2-30-23(29)17-9-11-22-21(12-17)27-24(28(22)14-16-6-4-3-5-7-16)31-15-18-8-10-19(25)13-20(18)26/h3-13H,2,14-15H2,1H3
InChIKeyTXVWGYGFTDSJJT-UHFFFAOYSA-N
MW499.41 g/mol
LogP6.46
Rot. Bonds7

About ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101486) has the molecular formula C24H20BrFN2O2S and a molecular weight of 499.41 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101486
Molecular FormulaC24H20BrFN2O2S
Molecular Weight499.41 g/mol
Exact Mass498.04
IUPAC Nameethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(Br)cc1F)n2Cc1ccccc1
InChIInChI=1S/C24H20BrFN2O2S/c1-2-30-23(29)17-9-11-22-21(12-17)27-24(28(22)14-16-6-4-3-5-7-16)31-15-18-8-10-19(25)13-20(18)26/h3-13H,2,14-15H2,1H3
InChIKeyTXVWGYGFTDSJJT-UHFFFAOYSA-N
XLogP6.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 24720773
ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 24720782
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101585
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902
2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
CID 110165651

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101486) is ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(Br)cc1F)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is TXVWGYGFTDSJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O2S/c1-2-30-23(29)17-9-11-22-21(12-17)27-24(28(22)14-16-6-4-3-5-7-16)31-15-18-8-10-19(25)13-20(18)26/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 499.41 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).