(2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H12N4O4S — CID 21211433

About (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 21211433) has the molecular formula C21H12N4O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 21211433
• Molecular Formula: C21H12N4O4S
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.06
• IUPAC Name: (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: O=c1/c(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)sc2nc3ccccc3n12
• InChI: InChI=1S/C21H12N4O4S/c26-20-18(30-21-23-16-3-1-2-4-17(16)24(20)21)11-13-5-8-15(9-6-13)29-19-10-7-14(12-22-19)25(27)28/h1-12H/b18-11+
• InChIKey: HYESQVDBEHAVEI-WOJGMQOQSA-N
• XLogP: 3.55
• TPSA: 99.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 21211433) is (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)sc2nc3ccccc3n12.

What is the InChIKey of (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is HYESQVDBEHAVEI-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H12N4O4S/c26-20-18(30-21-23-16-3-1-2-4-17(16)24(20)21)11-13-5-8-15(9-6-13)29-19-10-7-14(12-22-19)25(27)28/h1-12H/b18-11+.

What are the key properties of (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 416.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 21211433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).