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

C22H12Cl2N4O4S — CID 23799345

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

4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23799345) has the molecular formula C22H12Cl2N4O4S and a molecular weight of 499.34 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 23799345
• Molecular Formula: C22H12Cl2N4O4S
• Molecular Weight: 499.34 g/mol
• Exact Mass: 498.00
• IUPAC Name: 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C22H12Cl2N4O4S/c23-16-7-5-14(10-17(16)24)26-22-27(25-11-15-6-8-21(31-15)28(29)30)18(12-33-22)20-9-13-3-1-2-4-19(13)32-20/h1-12H/b25-11?,26-22-
• InChIKey: FDFRNIGRVWJQAY-XNDUJPMBSA-N
• XLogP: 6.89
• 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	499.34
LogP ≤ 5	6.89
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-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23799345) is 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-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-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccc(Cl)c(Cl)c2)o1.

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

The InChIKey is FDFRNIGRVWJQAY-XNDUJPMBSA-N. The full InChI is InChI=1S/C22H12Cl2N4O4S/c23-16-7-5-14(10-17(16)24)26-22-27(25-11-15-6-8-21(31-15)28(29)30)18(12-33-22)20-9-13-3-1-2-4-19(13)32-20/h1-12H/b25-11?,26-22-.

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

4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 499.34 g/mol, XLogP of 6.89, 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-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23799345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).