2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid

C17H12N2O8S2 — CID 20643391

IUPAC2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1ccc2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4o3)oc2c1
InChIInChI=1S/C17H12N2O8S2/c1-9-2-3-11-12(6-9)26-15(18-11)4-5-16-19-17-13(27-16)7-10(28(20,21)22)8-14(17)29(23,24)25/h2-8H,1H3,(H,20,21,22)(H,23,24,25)/b5-4+
InChIKeySONTVEQQTYUVBF-SNAWJCMRSA-N
MW436.42 g/mol
LogP2.94
Rot. Bonds4

About 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid

2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid (PubChem CID 20643391) has the molecular formula C17H12N2O8S2 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
PubChem CID20643391
Molecular FormulaC17H12N2O8S2
Molecular Weight436.42 g/mol
Exact Mass436.00
IUPAC Name2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1ccc2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4o3)oc2c1
InChIInChI=1S/C17H12N2O8S2/c1-9-2-3-11-12(6-9)26-15(18-11)4-5-16-19-17-13(27-16)7-10(28(20,21)22)8-14(17)29(23,24)25/h2-8H,1H3,(H,20,21,22)(H,23,24,25)/b5-4+
InChIKeySONTVEQQTYUVBF-SNAWJCMRSA-N
XLogP2.94
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-4,6-disulfonic acid?
The IUPAC name of 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid (CID 20643391) is 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid.
What is the SMILES notation for 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The canonical SMILES for 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid is Cc1ccc2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(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-4,6-disulfonic acid?
The InChIKey is SONTVEQQTYUVBF-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H12N2O8S2/c1-9-2-3-11-12(6-9)26-15(18-11)4-5-16-19-17-13(27-16)7-10(28(20,21)22)8-14(17)29(23,24)25/h2-8H,1H3,(H,20,21,22)(H,23,24,25)/b5-4+.
What are the key properties of 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?
2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid has a molecular weight of 436.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-4,6-disulfonic acid is sourced from PubChem (CID 20643391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).