2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid

C15H11Cl2N3O2S — CID 59862552

IUPAC2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
SMILESCSc1ccc2[nH]c(Nc3cccc(Cl)c3Cl)nc2c1C(=O)O
InChIInChI=1S/C15H11Cl2N3O2S/c1-23-10-6-5-9-13(11(10)14(21)22)20-15(19-9)18-8-4-2-3-7(16)12(8)17/h2-6H,1H3,(H,21,22)(H2,18,19,20)
InChIKeyDQORQWYLYROGIN-UHFFFAOYSA-N
MW368.25 g/mol
LogP5.03
Rot. Bonds4

About 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid

2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 59862552) has the molecular formula C15H11Cl2N3O2S and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
PubChem CID59862552
Molecular FormulaC15H11Cl2N3O2S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
SMILESCSc1ccc2[nH]c(Nc3cccc(Cl)c3Cl)nc2c1C(=O)O
InChIInChI=1S/C15H11Cl2N3O2S/c1-23-10-6-5-9-13(11(10)14(21)22)20-15(19-9)18-8-4-2-3-7(16)12(8)17/h2-6H,1H3,(H,21,22)(H2,18,19,20)
InChIKeyDQORQWYLYROGIN-UHFFFAOYSA-N
XLogP5.03
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.25
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid (CID 59862552) is 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid is CSc1ccc2[nH]c(Nc3cccc(Cl)c3Cl)nc2c1C(=O)O.
What is the InChIKey of 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is DQORQWYLYROGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2S/c1-23-10-6-5-9-13(11(10)14(21)22)20-15(19-9)18-8-4-2-3-7(16)12(8)17/h2-6H,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 368.25 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 59862552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).