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

C21H14N2O5S — CID 20643408

IUPAC2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O5S/c1-12-2-8-16-18(10-12)27-20(22-16)13-3-5-14(6-4-13)21-23-17-9-7-15(29(24,25)26)11-19(17)28-21/h2-11H,1H3,(H,24,25,26)
InChIKeyCHUZLDJQFCHHTC-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.86
Rot. Bonds3

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

2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid (PubChem CID 20643408) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid
PubChem CID20643408
Molecular FormulaC21H14N2O5S
Molecular Weight406.42 g/mol
Exact Mass406.06
IUPAC Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O5S/c1-12-2-8-16-18(10-12)27-20(22-16)13-3-5-14(6-4-13)21-23-17-9-7-15(29(24,25)26)11-19(17)28-21/h2-11H,1H3,(H,24,25,26)
InChIKeyCHUZLDJQFCHHTC-UHFFFAOYSA-N
XLogP4.86
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-1,3-benzoxazole-6-sulfonic acid?
The IUPAC name of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid (CID 20643408) is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid.
What is the SMILES notation for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid?
The canonical SMILES for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5o4)cc3)oc2c1.
What is the InChIKey of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid?
The InChIKey is CHUZLDJQFCHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-12-2-8-16-18(10-12)27-20(22-16)13-3-5-14(6-4-13)21-23-17-9-7-15(29(24,25)26)11-19(17)28-21/h2-11H,1H3,(H,24,25,26).
What are the key properties of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid?
2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid has a molecular weight of 406.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid is sourced from PubChem (CID 20643408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).