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

C24H19N5O3S — CID 135462419

IUPAC2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C24H19N5O3S/c1-25-23-26-19-8-4-7-18(22(30)31)20(19)29(23)13-14-9-11-15(12-10-14)16-5-2-3-6-17(16)21-27-24(32)33-28-21/h2-12H,13H2,1H3,(H,25,26)(H,30,31)(H,27,28,32)
InChIKeyCVRZBKHIZCNPES-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.30
Rot. Bonds6

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

2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 135462419) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID135462419
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C24H19N5O3S/c1-25-23-26-19-8-4-7-18(22(30)31)20(19)29(23)13-14-9-11-15(12-10-14)16-5-2-3-6-17(16)21-27-24(32)33-28-21/h2-12H,13H2,1H3,(H,25,26)(H,30,31)(H,27,28,32)
InChIKeyCVRZBKHIZCNPES-UHFFFAOYSA-N
XLogP4.30
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 135462419) is 2-(methylamino)-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-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is CVRZBKHIZCNPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-25-23-26-19-8-4-7-18(22(30)31)20(19)29(23)13-14-9-11-15(12-10-14)16-5-2-3-6-17(16)21-27-24(32)33-28-21/h2-12H,13H2,1H3,(H,25,26)(H,30,31)(H,27,28,32).
What are the key properties of 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 457.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135462419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).