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 Donors | |
|---|
| 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'} |
|---|
Analyze 4-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).