methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate

C14H15ClN4O2S — CID 86341772

IUPACmethyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCCN3C=CNC3)[nH]c2cc1Cl
InChIInChI=1S/C14H15ClN4O2S/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/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyNBRLQQXJNWSBOS-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.43
Rot. Bonds5

About methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate (PubChem CID 86341772) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate
PubChem CID86341772
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Namemethyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCCN3C=CNC3)[nH]c2cc1Cl
InChIInChI=1S/C14H15ClN4O2S/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/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyNBRLQQXJNWSBOS-UHFFFAOYSA-N
XLogP2.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate (CID 86341772) is methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCCN3C=CNC3)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate?
The InChIKey is NBRLQQXJNWSBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/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/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18).
What are the key properties of methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 86341772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).