methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate

C22H17IN2O2S — CID 102184595

IUPACmethyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2nc3ccccc3n2Cc2ccccc2I)cc1
InChIInChI=1S/C22H17IN2O2S/c1-27-21(26)15-10-12-17(13-11-15)28-22-24-19-8-4-5-9-20(19)25(22)14-16-6-2-3-7-18(16)23/h2-13H,14H2,1H3
InChIKeyGWHMXAUPJSTQLJ-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.63
Rot. Bonds5

About methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate

methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate (PubChem CID 102184595) has the molecular formula C22H17IN2O2S and a molecular weight of 500.36 g/mol. Its IUPAC name is methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate
PubChem CID102184595
Molecular FormulaC22H17IN2O2S
Molecular Weight500.36 g/mol
Exact Mass500.01
IUPAC Namemethyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2nc3ccccc3n2Cc2ccccc2I)cc1
InChIInChI=1S/C22H17IN2O2S/c1-27-21(26)15-10-12-17(13-11-15)28-22-24-19-8-4-5-9-20(19)25(22)14-16-6-2-3-7-18(16)23/h2-13H,14H2,1H3
InChIKeyGWHMXAUPJSTQLJ-UHFFFAOYSA-N
XLogP5.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate 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-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
CID 102184594
methyl 2-[(2-methoxybenzimidazol-1-yl)methyl]benzoate
CID 10851452
1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole
CID 90026832
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
CID 55406136
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid
CID 102184589
2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylacetamide
CID 817609
1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 19353976
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
CID 140526455
1-[(2-fluorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 690627

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate?
The IUPAC name of methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate (CID 102184595) is methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate is COC(=O)c1ccc(Sc2nc3ccccc3n2Cc2ccccc2I)cc1.
What is the InChIKey of methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate?
The InChIKey is GWHMXAUPJSTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O2S/c1-27-21(26)15-10-12-17(13-11-15)28-22-24-19-8-4-5-9-20(19)25(22)14-16-6-2-3-7-18(16)23/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate?
methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate has a molecular weight of 500.36 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate is sourced from PubChem (CID 102184595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).