4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

C24H18N4O4S — CID 23740733

About 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23740733) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 23740733
• Molecular Formula: C24H18N4O4S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.10
• IUPAC Name: 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: Cc1ccc(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2ccc([N+](=O)[O-])o2)cc1C
• InChI: InChI=1S/C24H18N4O4S/c1-15-7-8-18(11-16(15)2)26-24-27(25-13-19-9-10-23(31-19)28(29)30)20(14-33-24)22-12-17-5-3-4-6-21(17)32-22/h3-14H,1-2H3/b25-13?,26-24-
• InChIKey: CJQGSBAEDMBQRE-BLYZZTRNSA-N
• XLogP: 6.20
• TPSA: 99.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23740733) is 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2ccc([N+](=O)[O-])o2)cc1C.

What is the InChIKey of 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is CJQGSBAEDMBQRE-BLYZZTRNSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-15-7-8-18(11-16(15)2)26-24-27(25-13-19-9-10-23(31-19)28(29)30)20(14-33-24)22-12-17-5-3-4-6-21(17)32-22/h3-14H,1-2H3/b25-13?,26-24-.

What are the key properties of 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 458.50 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23740733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).