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

C26H24N2O4S — CID 46267843

IUPAC(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
SMILESCc1ccc(OC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccccc2C)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-11-13-21(14-12-18)32-24(29)16-31-25(30)17-33-26-27-22-9-5-6-10-23(22)28(26)15-20-8-4-3-7-19(20)2/h3-14H,15-17H2,1-2H3
InChIKeyZOQLYNZIRKFCEJ-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.94
Rot. Bonds8

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

(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate (PubChem CID 46267843) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
PubChem CID46267843
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
SMILESCc1ccc(OC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccccc2C)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-11-13-21(14-12-18)32-24(29)16-31-25(30)17-33-26-27-22-9-5-6-10-23(22)28(26)15-20-8-4-3-7-19(20)2/h3-14H,15-17H2,1-2H3
InChIKeyZOQLYNZIRKFCEJ-UHFFFAOYSA-N
XLogP4.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
CID 46267874
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267850
ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate
CID 3870562
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylacetamide
CID 817609
2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 17027842
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
2-(4-methoxyphenyl)-N-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979574
1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole
CID 90026832
2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]phenoxy]acetamide
CID 24995064
[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133796

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
The IUPAC name of (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate (CID 46267843) is (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate.
What is the SMILES notation for (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
The canonical SMILES for (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate is Cc1ccc(OC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccccc2C)cc1.
What is the InChIKey of (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
The InChIKey is ZOQLYNZIRKFCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-11-13-21(14-12-18)32-24(29)16-31-25(30)17-33-26-27-22-9-5-6-10-23(22)28(26)15-20-8-4-3-7-19(20)2/h3-14H,15-17H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate?
(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate has a molecular weight of 460.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate is sourced from PubChem (CID 46267843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).