5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole

C15H18N4OS — CID 71713044

IUPAC5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole
SMILESCCOc1ccc2c(c1)nc(SCCn1ccnc1)n2C
InChIInChI=1S/C15H18N4OS/c1-3-20-12-4-5-14-13(10-12)17-15(18(14)2)21-9-8-19-7-6-16-11-19/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJUNNTISDPJNAJO-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.96
Rot. Bonds6

About 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole

5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole (PubChem CID 71713044) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole
PubChem CID71713044
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole
SMILESCCOc1ccc2c(c1)nc(SCCn1ccnc1)n2C
InChIInChI=1S/C15H18N4OS/c1-3-20-12-4-5-14-13(10-12)17-15(18(14)2)21-9-8-19-7-6-16-11-19/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJUNNTISDPJNAJO-UHFFFAOYSA-N
XLogP2.96
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole?
The IUPAC name of 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole (CID 71713044) is 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole.
What is the SMILES notation for 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole?
The canonical SMILES for 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole is CCOc1ccc2c(c1)nc(SCCn1ccnc1)n2C.
What is the InChIKey of 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole?
The InChIKey is JUNNTISDPJNAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-20-12-4-5-14-13(10-12)17-15(18(14)2)21-9-8-19-7-6-16-11-19/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole?
5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole has a molecular weight of 302.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole is sourced from PubChem (CID 71713044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).