3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C21H20N2O4S — CID 59832386

IUPAC3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESC[n+]1ccc(/C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3
InChIKeyCLWOIXWARPMOPZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.80
Rot. Bonds5

About 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59832386) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID59832386
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESC[n+]1ccc(/C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3
InChIKeyCLWOIXWARPMOPZ-UHFFFAOYSA-N
XLogP2.80
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59832386) is 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is C[n+]1ccc(/C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc21.
What is the InChIKey of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is CLWOIXWARPMOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3.
What are the key properties of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 396.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59832386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).