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

C17H15ClN2O2S — CID 56697290

IUPACmethyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H15ClN2O2S/c1-22-16(21)10-20-15-5-3-2-4-14(15)19-17(20)23-11-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3
InChIKeySSYYCNAZRPNTOX-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.16
Rot. Bonds5

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

methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 56697290) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
PubChem CID56697290
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Namemethyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H15ClN2O2S/c1-22-16(21)10-20-15-5-3-2-4-14(15)19-17(20)23-11-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3
InChIKeySSYYCNAZRPNTOX-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetamide
CID 40688936
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
2-(2-benzylsulfanylbenzimidazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 1273809
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 1470365
4-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 177378840
(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
CID 177378852
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate (CID 56697290) is methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate?
The InChIKey is SSYYCNAZRPNTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-16(21)10-20-15-5-3-2-4-14(15)19-17(20)23-11-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate?
methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 346.84 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 56697290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).