methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate

C15H15ClN4O2S — CID 71712909

IUPACmethyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)nc(SCCn1ccnc1)n2C
InChIInChI=1S/C15H15ClN4O2S/c1-19-13-7-10(14(21)22-2)11(16)8-12(13)18-15(19)23-6-5-20-4-3-17-9-20/h3-4,7-9H,5-6H2,1-2H3
InChIKeyGASPYEVHORSCBT-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.00
Rot. Bonds5

About methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate

methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate (PubChem CID 71712909) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate
PubChem CID71712909
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Namemethyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)nc(SCCn1ccnc1)n2C
InChIInChI=1S/C15H15ClN4O2S/c1-19-13-7-10(14(21)22-2)11(16)8-12(13)18-15(19)23-6-5-20-4-3-17-9-20/h3-4,7-9H,5-6H2,1-2H3
InChIKeyGASPYEVHORSCBT-UHFFFAOYSA-N
XLogP3.00
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate (CID 71712909) is methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate is COC(=O)c1cc2c(cc1Cl)nc(SCCn1ccnc1)n2C.
What is the InChIKey of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate?
The InChIKey is GASPYEVHORSCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-19-13-7-10(14(21)22-2)11(16)8-12(13)18-15(19)23-6-5-20-4-3-17-9-20/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate?
methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 71712909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).