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

C17H12N2O11S3 — CID 20643390

IUPAC2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4o3)oc2c1
InChIInChI=1S/C17H12N2O11S3/c1-8-4-10-16(12(5-8)32(23,24)25)18-14(29-10)2-3-15-19-17-11(30-15)6-9(31(20,21)22)7-13(17)33(26,27)28/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b3-2+
InChIKeyMXUZLOPQGGCERZ-NSCUHMNNSA-N
MW516.49 g/mol
LogP2.19
Rot. Bonds5

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

2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid (PubChem CID 20643390) has the molecular formula C17H12N2O11S3 and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
PubChem CID20643390
Molecular FormulaC17H12N2O11S3
Molecular Weight516.49 g/mol
Exact Mass515.96
IUPAC Name2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4o3)oc2c1
InChIInChI=1S/C17H12N2O11S3/c1-8-4-10-16(12(5-8)32(23,24)25)18-14(29-10)2-3-15-19-17-11(30-15)6-9(31(20,21)22)7-13(17)33(26,27)28/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b3-2+
InChIKeyMXUZLOPQGGCERZ-NSCUHMNNSA-N
XLogP2.19
TPSA215.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The IUPAC name of 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid (CID 20643390) is 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid.
What is the SMILES notation for 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The canonical SMILES for 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid is Cc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4o3)oc2c1.
What is the InChIKey of 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The InChIKey is MXUZLOPQGGCERZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H12N2O11S3/c1-8-4-10-16(12(5-8)32(23,24)25)18-14(29-10)2-3-15-19-17-11(30-15)6-9(31(20,21)22)7-13(17)33(26,27)28/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b3-2+.
What are the key properties of 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?
2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid has a molecular weight of 516.49 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid is sourced from PubChem (CID 20643390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).