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

C17H12N2O5S — CID 20643392

IUPAC2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid
SMILESCc1ccc2nc(/C=C/c3nc4ccc(S(=O)(=O)O)cc4o3)oc2c1
InChIInChI=1S/C17H12N2O5S/c1-10-2-4-12-14(8-10)23-16(18-12)6-7-17-19-13-5-3-11(25(20,21)22)9-15(13)24-17/h2-9H,1H3,(H,20,21,22)/b7-6+
InChIKeyXFKXYXLOSLDVAK-VOTSOKGWSA-N
MW356.36 g/mol
LogP3.69
Rot. Bonds3

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

2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid (PubChem CID 20643392) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid
PubChem CID20643392
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC Name2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid
SMILESCc1ccc2nc(/C=C/c3nc4ccc(S(=O)(=O)O)cc4o3)oc2c1
InChIInChI=1S/C17H12N2O5S/c1-10-2-4-12-14(8-10)23-16(18-12)6-7-17-19-13-5-3-11(25(20,21)22)9-15(13)24-17/h2-9H,1H3,(H,20,21,22)/b7-6+
InChIKeyXFKXYXLOSLDVAK-VOTSOKGWSA-N
XLogP3.69
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.69
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-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid?
The IUPAC name of 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid (CID 20643392) is 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid.
What is the SMILES notation for 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid?
The canonical SMILES for 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid is Cc1ccc2nc(/C=C/c3nc4ccc(S(=O)(=O)O)cc4o3)oc2c1.
What is the InChIKey of 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid?
The InChIKey is XFKXYXLOSLDVAK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12N2O5S/c1-10-2-4-12-14(8-10)23-16(18-12)6-7-17-19-13-5-3-11(25(20,21)22)9-15(13)24-17/h2-9H,1H3,(H,20,21,22)/b7-6+.
What are the key properties of 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid?
2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid has a molecular weight of 356.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid is sourced from PubChem (CID 20643392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).