2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

C21H15N3O4S — CID 20643405

IUPAC2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1
InChIInChI=1S/C21H15N3O4S/c1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20/h2-11H,1H3,(H,22,23)(H,25,26,27)
InChIKeyLJWJWBYCVBQKEI-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.59
Rot. Bonds3

About 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 20643405) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
PubChem CID20643405
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1
InChIInChI=1S/C21H15N3O4S/c1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20/h2-11H,1H3,(H,22,23)(H,25,26,27)
InChIKeyLJWJWBYCVBQKEI-UHFFFAOYSA-N
XLogP4.59
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (CID 20643405) is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1.
What is the InChIKey of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The InChIKey is LJWJWBYCVBQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20/h2-11H,1H3,(H,22,23)(H,25,26,27).
What are the key properties of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 405.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 20643405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).