(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate

C26H23ClN2O4S — CID 46267874

IUPAC(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
SMILESCc1cccc(Cn2c(SCC(=O)OCC(=O)Oc3ccc(Cl)c(C)c3)nc3ccccc32)c1
InChIInChI=1S/C26H23ClN2O4S/c1-17-6-5-7-19(12-17)14-29-23-9-4-3-8-22(23)28-26(29)34-16-25(31)32-15-24(30)33-20-10-11-21(27)18(2)13-20/h3-13H,14-16H2,1-2H3
InChIKeyYIFVJDQAJIDMSO-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.60
Rot. Bonds8

About (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate

(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate (PubChem CID 46267874) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
PubChem CID46267874
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
SMILESCc1cccc(Cn2c(SCC(=O)OCC(=O)Oc3ccc(Cl)c(C)c3)nc3ccccc32)c1
InChIInChI=1S/C26H23ClN2O4S/c1-17-6-5-7-19(12-17)14-29-23-9-4-3-8-22(23)28-26(29)34-16-25(31)32-15-24(30)33-20-10-11-21(27)18(2)13-20/h3-13H,14-16H2,1-2H3
InChIKeyYIFVJDQAJIDMSO-UHFFFAOYSA-N
XLogP5.60
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267850
(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
CID 46267843
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[(3-methylphenyl)methyl]benzimidazole
CID 16999090
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267794
phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503216
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267736
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267809
ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate
CID 3870562
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
The IUPAC name of (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate (CID 46267874) is (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
The canonical SMILES for (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate is Cc1cccc(Cn2c(SCC(=O)OCC(=O)Oc3ccc(Cl)c(C)c3)nc3ccccc32)c1.
What is the InChIKey of (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
The InChIKey is YIFVJDQAJIDMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-17-6-5-7-19(12-17)14-29-23-9-4-3-8-22(23)28-26(29)34-16-25(31)32-15-24(30)33-20-10-11-21(27)18(2)13-20/h3-13H,14-16H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate has a molecular weight of 495.00 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate is sourced from PubChem (CID 46267874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).