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

C25H20N4O3S — CID 135415179

IUPAC2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C25H20N4O3S/c1-2-21-26-20-9-5-8-19(24(30)31)22(20)29(21)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)23-27-25(32)33-28-23/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyTZMGBKNGAYOAKZ-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.82
Rot. Bonds6

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

2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 135415179) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID135415179
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C25H20N4O3S/c1-2-21-26-20-9-5-8-19(24(30)31)22(20)29(21)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)23-27-25(32)33-28-23/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyTZMGBKNGAYOAKZ-UHFFFAOYSA-N
XLogP4.82
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 135415179) is 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is TZMGBKNGAYOAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-2-21-26-20-9-5-8-19(24(30)31)22(20)29(21)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)23-27-25(32)33-28-23/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32).
What are the key properties of 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 456.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135415179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).