methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate

C14H13ClN4O2S — CID 71712907

IUPACmethyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCCn3ccnc3)[nH]c2cc1Cl
InChIInChI=1S/C14H13ClN4O2S/c1-21-13(20)9-6-11-12(7-10(9)15)18-14(17-11)22-5-4-19-3-2-16-8-19/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyQZZLFFJCJIBNNC-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.99
Rot. Bonds5

About methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate (PubChem CID 71712907) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate
PubChem CID71712907
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Namemethyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCCn3ccnc3)[nH]c2cc1Cl
InChIInChI=1S/C14H13ClN4O2S/c1-21-13(20)9-6-11-12(7-10(9)15)18-14(17-11)22-5-4-19-3-2-16-8-19/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyQZZLFFJCJIBNNC-UHFFFAOYSA-N
XLogP2.99
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate (CID 71712907) is methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCCn3ccnc3)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate?
The InChIKey is QZZLFFJCJIBNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-21-13(20)9-6-11-12(7-10(9)15)18-14(17-11)22-5-4-19-3-2-16-8-19/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate has a molecular weight of 336.80 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71712907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).