(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H17N3O5S — CID 2257282

About (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2257282) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 2257282
• Molecular Formula: C23H17N3O5S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.09
• IUPAC Name: (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: COc1ccc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H17N3O5S/c1-12-8-17-19(9-13(12)2)25-22(27)21(32-23(25)24-17)11-15-5-7-20(31-15)16-6-4-14(30-3)10-18(16)26(28)29/h4-11H,1-3H3/b21-11-
• InChIKey: BGSFHPVTBNPXBN-NHDPSOOVSA-N
• XLogP: 4.25
• TPSA: 99.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	4.25
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 (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2257282) is (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1ccc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is BGSFHPVTBNPXBN-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-12-8-17-19(9-13(12)2)25-22(27)21(32-23(25)24-17)11-15-5-7-20(31-15)16-6-4-14(30-3)10-18(16)26(28)29/h4-11H,1-3H3/b21-11-.

What are the key properties of (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 447.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2257282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).