4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C28H23N5O4S — CID 23879774

About 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23879774) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23879774
• Molecular Formula: C28H23N5O4S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.15
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C28H23N5O4S/c34-33(35)24-7-3-2-6-23(24)30-28-32(25(19-38-28)27-17-21-5-1-4-8-26(21)37-27)29-18-20-9-11-22(12-10-20)31-13-15-36-16-14-31/h1-12,17-19H,13-16H2/b29-18?,30-28-
• InChIKey: QJQBEICEWWIOET-DNAPFHOSSA-N
• XLogP: 5.82
• TPSA: 98.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23879774) is 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is QJQBEICEWWIOET-DNAPFHOSSA-N. The full InChI is InChI=1S/C28H23N5O4S/c34-33(35)24-7-3-2-6-23(24)30-28-32(25(19-38-28)27-17-21-5-1-4-8-26(21)37-27)29-18-20-9-11-22(12-10-20)31-13-15-36-16-14-31/h1-12,17-19H,13-16H2/b29-18?,30-28-.

What are the key properties of 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 525.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23879774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).