[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

C23H15N3O7S2 — CID 2891035

About [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 2891035) has the molecular formula C23H15N3O7S2 and a molecular weight of 509.52 g/mol. Its IUPAC name is [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
• PubChem CID: 2891035
• Molecular Formula: C23H15N3O7S2
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.04
• IUPAC Name: [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
• SMILES: COc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H15N3O7S2/c1-32-19-12-14(13-20-22(27)25-16-7-3-2-6-15(16)24-23(25)34-20)10-11-18(19)33-35(30,31)21-9-5-4-8-17(21)26(28)29/h2-13H,1H3
• InChIKey: GEQDFASRZXPMDZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 130.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

The IUPAC name of [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 2891035) is [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

What is the SMILES notation for [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

The canonical SMILES for [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is COc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

The InChIKey is GEQDFASRZXPMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O7S2/c1-32-19-12-14(13-20-22(27)25-16-7-3-2-6-15(16)24-23(25)34-20)10-11-18(19)33-35(30,31)21-9-5-4-8-17(21)26(28)29/h2-13H,1H3.

What are the key properties of [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 509.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2891035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).