2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate

C18H17N2O3S- — CID 3686672

IUPAC2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
SMILESCc1ccc(OCCn2c(SCC(=O)[O-])nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)23-11-10-20-16-5-3-2-4-15(16)19-18(20)24-12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)/p-1
InChIKeyVEQKRKNBWXIGHQ-UHFFFAOYSA-M
MW341.41 g/mol
LogP2.27
Rot. Bonds7

About 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate

2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 3686672) has the molecular formula C18H17N2O3S- and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID3686672
Molecular FormulaC18H17N2O3S-
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
SMILESCc1ccc(OCCn2c(SCC(=O)[O-])nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)23-11-10-20-16-5-3-2-4-15(16)19-18(20)24-12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)/p-1
InChIKeyVEQKRKNBWXIGHQ-UHFFFAOYSA-M
XLogP2.27
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
CID 7030279
2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate
CID 29066144
ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
CID 3384308
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
(1S)-1-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 962321
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
N-[[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]propanamide
CID 17006087
3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 648297
1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one
CID 134594636

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate (CID 3686672) is 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate is Cc1ccc(OCCn2c(SCC(=O)[O-])nc3ccccc32)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is VEQKRKNBWXIGHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)23-11-10-20-16-5-3-2-4-15(16)19-18(20)24-12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate?
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 341.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 3686672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).