2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C24H19ClN4O2S — CID 4527196

IUPAC2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCOc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nc3ccccc32)cc1
InChIInChI=1S/C24H19ClN4O2S/c1-2-30-19-13-11-18(12-14-19)29-21-6-4-3-5-20(21)26-24(29)32-15-22-27-28-23(31-22)16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3
InChIKeyBAWQKVNOZXRNAJ-UHFFFAOYSA-N
MW462.96 g/mol
LogP6.42
Rot. Bonds7

About 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 4527196) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID4527196
Molecular FormulaC24H19ClN4O2S
Molecular Weight462.96 g/mol
Exact Mass462.09
IUPAC Name2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCOc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nc3ccccc32)cc1
InChIInChI=1S/C24H19ClN4O2S/c1-2-30-19-13-11-18(12-14-19)29-21-6-4-3-5-20(21)26-24(29)32-15-22-27-28-23(31-22)16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3
InChIKeyBAWQKVNOZXRNAJ-UHFFFAOYSA-N
XLogP6.42
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 4527196) is 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is CCOc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nc3ccccc32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is BAWQKVNOZXRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c1-2-30-19-13-11-18(12-14-19)29-21-6-4-3-5-20(21)26-24(29)32-15-22-27-28-23(31-22)16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 462.96 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 4527196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).