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

C25H21N5O3S — CID 135548222

IUPAC2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C25H21N5O3S/c1-2-26-24-27-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-28-25(33)34-29-22/h3-13H,2,14H2,1H3,(H,26,27)(H,31,32)(H,28,29,33)
InChIKeyWQDFECRQRMTUPE-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.69
Rot. Bonds7

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

2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 135548222) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID135548222
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C25H21N5O3S/c1-2-26-24-27-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-28-25(33)34-29-22/h3-13H,2,14H2,1H3,(H,26,27)(H,31,32)(H,28,29,33)
InChIKeyWQDFECRQRMTUPE-UHFFFAOYSA-N
XLogP4.69
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 135548222) is 2-(ethylamino)-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-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is WQDFECRQRMTUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-2-26-24-27-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-28-25(33)34-29-22/h3-13H,2,14H2,1H3,(H,26,27)(H,31,32)(H,28,29,33).
What are the key properties of 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135548222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).