2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid

C19H14N4O4S — CID 20643409

IUPAC2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1
InChIInChI=1S/C19H14N4O4S/c1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19/h2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26)
InChIKeyYJKWJLSBLUEIBN-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.92
Rot. Bonds3

About 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid

2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 20643409) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid
PubChem CID20643409
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1
InChIInChI=1S/C19H14N4O4S/c1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19/h2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26)
InChIKeyYJKWJLSBLUEIBN-UHFFFAOYSA-N
XLogP3.92
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid (CID 20643409) is 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid?
The InChIKey is YJKWJLSBLUEIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19/h2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26).
What are the key properties of 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid?
2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 394.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 20643409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).