2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H15N3O4S — CID 2844221

About 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2844221) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 2844221
• Molecular Formula: C22H15N3O4S
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.08
• IUPAC Name: 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=c2sc3nc4ccccc4n3c2=O)o1
• InChI: InChI=1S/C22H15N3O4S/c1-12-9-13(2)18(25(27)28)11-15(12)19-8-7-14(29-19)10-20-21(26)24-17-6-4-3-5-16(17)23-22(24)30-20/h3-11H,1-2H3
• InChIKey: FGEHMMGNRVKYBF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 90.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2844221) is 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=c2sc3nc4ccccc4n3c2=O)o1.

What is the InChIKey of 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is FGEHMMGNRVKYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-12-9-13(2)18(25(27)28)11-15(12)19-8-7-14(29-19)10-20-21(26)24-17-6-4-3-5-16(17)23-22(24)30-20/h3-11H,1-2H3.

What are the key properties of 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 417.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2844221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).