(2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H23N3O5S — CID 21230405

About (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 21230405) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 21230405
• Molecular Formula: C28H23N3O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.14
• IUPAC Name: (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: C=CCc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23N3O5S/c1-3-8-20-13-19(16-25-27(32)30-23-12-6-5-11-22(23)29-28(30)37-25)15-24(35-4-2)26(20)36-17-18-9-7-10-21(14-18)31(33)34/h3,5-7,9-16H,1,4,8,17H2,2H3/b25-16+
• InChIKey: KUKUOYJVQWWUOI-PCLIKHOPSA-N
• XLogP: 5.07
• TPSA: 95.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 21230405) is (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C=CCc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is KUKUOYJVQWWUOI-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-3-8-20-13-19(16-25-27(32)30-23-12-6-5-11-22(23)29-28(30)37-25)15-24(35-4-2)26(20)36-17-18-9-7-10-21(14-18)31(33)34/h3,5-7,9-16H,1,4,8,17H2,2H3/b25-16+.

What are the key properties of (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 513.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 21230405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).