2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C23H18N6O2S — CID 10181864

IUPAC2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H18N6O2S/c1-32-23-24-19-8-4-7-18(22(30)31)20(19)29(23)13-14-9-11-15(12-10-14)16-5-2-3-6-17(16)21-25-27-28-26-21/h2-12H,13H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyPVYGZXHEQJQJQC-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.35
Rot. Bonds6

About 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 10181864) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID10181864
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H18N6O2S/c1-32-23-24-19-8-4-7-18(22(30)31)20(19)29(23)13-14-9-11-15(12-10-14)16-5-2-3-6-17(16)21-25-27-28-26-21/h2-12H,13H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyPVYGZXHEQJQJQC-UHFFFAOYSA-N
XLogP4.35
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 10181864) is 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is PVYGZXHEQJQJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-32-23-24-19-8-4-7-18(22(30)31)20(19)29(23)13-14-9-11-15(12-10-14)16-5-2-3-6-17(16)21-25-27-28-26-21/h2-12H,13H2,1H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 10181864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).