ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate

C17H15FN2O2S — CID 3643648

IUPACethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(SCc2cccc(F)c2)nc2ccccc21
InChIInChI=1S/C17H15FN2O2S/c1-2-22-17(21)20-15-9-4-3-8-14(15)19-16(20)23-11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3
InChIKeyZDRDOESTJWKDAS-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.47
Rot. Bonds4

About ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate

ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate (PubChem CID 3643648) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
PubChem CID3643648
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Nameethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(SCc2cccc(F)c2)nc2ccccc21
InChIInChI=1S/C17H15FN2O2S/c1-2-22-17(21)20-15-9-4-3-8-14(15)19-16(20)23-11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3
InChIKeyZDRDOESTJWKDAS-UHFFFAOYSA-N
XLogP4.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate
CID 4265892
(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 40533709
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
CID 139756456
(2-ethylsulfanylbenzimidazol-1-yl)-naphthalen-1-ylmethanone
CID 880169
methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 20886829
1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3717605
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
CID 10827803
N-[2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-4-methoxybenzamide
CID 3574138
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate (CID 3643648) is ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate is CCOC(=O)n1c(SCc2cccc(F)c2)nc2ccccc21.
What is the InChIKey of ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate?
The InChIKey is ZDRDOESTJWKDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-2-22-17(21)20-15-9-4-3-8-14(15)19-16(20)23-11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate?
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 3643648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).