2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C27H24N4O3S — CID 10528869

IUPAC2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C27H24N4O3S/c1-2-3-11-23-28-22-10-6-9-21(26(32)33)24(22)31(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25-29-27(35)34-30-25/h4-10,12-15H,2-3,11,16H2,1H3,(H,32,33)(H,29,30,35)
InChIKeyHYAXYHNNVWDVDK-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.50
Rot. Bonds8

About 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 10528869) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID10528869
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C27H24N4O3S/c1-2-3-11-23-28-22-10-6-9-21(26(32)33)24(22)31(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25-29-27(35)34-30-25/h4-10,12-15H,2-3,11,16H2,1H3,(H,32,33)(H,29,30,35)
InChIKeyHYAXYHNNVWDVDK-UHFFFAOYSA-N
XLogP6.50
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 10528869) is 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is HYAXYHNNVWDVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-2-3-11-23-28-22-10-6-9-21(26(32)33)24(22)31(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25-29-27(35)34-30-25/h4-10,12-15H,2-3,11,16H2,1H3,(H,32,33)(H,29,30,35).
What are the key properties of 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 10528869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).