methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate

C17H15ClN2O2S — CID 43814545

IUPACmethyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-16(21)11-23-17-19-14-4-2-3-5-15(14)20(17)10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3
InChIKeySZEUDHCAXYSLSW-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate

methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 43814545) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID43814545
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Namemethyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-16(21)11-23-17-19-14-4-2-3-5-15(14)20(17)10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3
InChIKeySZEUDHCAXYSLSW-UHFFFAOYSA-N
XLogP4.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
CID 56697290
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 1470365
1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 3716572
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 867624
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 43814540
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
CID 3598548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate (CID 43814545) is methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate is COC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is SZEUDHCAXYSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-16(21)11-23-17-19-14-4-2-3-5-15(14)20(17)10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 346.84 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 43814545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).