3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid

C26H22N4O3S — CID 135406541

IUPAC3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C26H22N4O3S/c1-2-6-22-27-21-10-5-9-20(25(31)32)23(21)30(22)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)24-28-26(33)34-29-24/h3-5,7-14H,2,6,15H2,1H3,(H,31,32)(H,28,29,33)
InChIKeyKOPULTYNIPOURM-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.21
Rot. Bonds7

About 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid

3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid (PubChem CID 135406541) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid
PubChem CID135406541
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C26H22N4O3S/c1-2-6-22-27-21-10-5-9-20(25(31)32)23(21)30(22)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)24-28-26(33)34-29-24/h3-5,7-14H,2,6,15H2,1H3,(H,31,32)(H,28,29,33)
InChIKeyKOPULTYNIPOURM-UHFFFAOYSA-N
XLogP5.21
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid (CID 135406541) is 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid is CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid?
The InChIKey is KOPULTYNIPOURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-2-6-22-27-21-10-5-9-20(25(31)32)23(21)30(22)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)24-28-26(33)34-29-24/h3-5,7-14H,2,6,15H2,1H3,(H,31,32)(H,28,29,33).
What are the key properties of 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid?
3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]-2-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 135406541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).