(2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid

C24H19N2O8S2+ — CID 59058651

About (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid

(2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid (PubChem CID 59058651) has the molecular formula C24H19N2O8S2+ and a molecular weight of 527.56 g/mol. Its IUPAC name is (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid
• PubChem CID: 59058651
• Molecular Formula: C24H19N2O8S2+
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.06
• IUPAC Name: (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid
• SMILES: COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3S(=O)(=O)O)[n+]2S(=O)(=O)O)c1
• InChI: InChI=1S/C24H18N2O8S2/c1-33-20-10-11-21-18(13-20)7-9-19(25(21)35(27,28)29)15-24-26(36(30,31)32)22-14-17(8-12-23(22)34-24)16-5-3-2-4-6-16/h2-15H,1H3,(H-,27,28,29,30,31,32)/p+1
• InChIKey: MPDRRGGYYMCOEM-UHFFFAOYSA-O
• XLogP: 3.45
• TPSA: 134.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid?

The IUPAC name of (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid (CID 59058651) is (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid?

The canonical SMILES for (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid is COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3S(=O)(=O)O)[n+]2S(=O)(=O)O)c1.

What is the InChIKey of (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid?

The InChIKey is MPDRRGGYYMCOEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18N2O8S2/c1-33-20-10-11-21-18(13-20)7-9-19(25(21)35(27,28)29)15-24-26(36(30,31)32)22-14-17(8-12-23(22)34-24)16-5-3-2-4-6-16/h2-15H,1H3,(H-,27,28,29,30,31,32)/p+1.

What are the key properties of (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid?

(2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid has a molecular weight of 527.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid is sourced from PubChem (CID 59058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).