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

C23H14ClN5O3S — CID 23883507

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

4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23883507) has the molecular formula C23H14ClN5O3S and a molecular weight of 475.92 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
• PubChem CID: 23883507
• Molecular Formula: C23H14ClN5O3S
• Molecular Weight: 475.92 g/mol
• Exact Mass: 475.05
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2cccnc2)ccc1Cl
• InChI: InChI=1S/C23H14ClN5O3S/c24-18-8-7-15(10-19(18)29(30)31)12-26-28-20(22-11-16-4-1-2-6-21(16)32-22)14-33-23(28)27-17-5-3-9-25-13-17/h1-14H/b26-12?,27-23-
• InChIKey: OJPIDRIAVLWJFX-SECGXMAXSA-N
• XLogP: 6.03
• TPSA: 98.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.92
LogP ≤ 5	6.03
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)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23883507) is 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is O=[N+]([O-])c1cc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2cccnc2)ccc1Cl.

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

The InChIKey is OJPIDRIAVLWJFX-SECGXMAXSA-N. The full InChI is InChI=1S/C23H14ClN5O3S/c24-18-8-7-15(10-19(18)29(30)31)12-26-28-20(22-11-16-4-1-2-6-21(16)32-22)14-33-23(28)27-17-5-3-9-25-13-17/h1-14H/b26-12?,27-23-.

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

4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 475.92 g/mol, XLogP of 6.03, 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)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23883507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).