4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C32H27N5O5S — CID 126038785

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126038785) has the molecular formula C32H27N5O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126038785
• Molecular Formula: C32H27N5O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.17
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H27N5O5S/c1-2-41-30-18-23(10-17-29(30)42-20-22-8-15-27(16-9-22)37(39)40)19-33-36-31(38)25-13-11-24(12-14-25)28-21-43-32(35-28)34-26-6-4-3-5-7-26/h3-19,21H,2,20H2,1H3,(H,34,35)(H,36,38)/b33-19-
• InChIKey: CVMRRCZLPFKEDE-APTWKGOFSA-N
• XLogP: 7.20
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
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-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126038785) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is CVMRRCZLPFKEDE-APTWKGOFSA-N. The full InChI is InChI=1S/C32H27N5O5S/c1-2-41-30-18-23(10-17-29(30)42-20-22-8-15-27(16-9-22)37(39)40)19-33-36-31(38)25-13-11-24(12-14-25)28-21-43-32(35-28)34-26-6-4-3-5-7-26/h3-19,21H,2,20H2,1H3,(H,34,35)(H,36,38)/b33-19-.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 593.67 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126038785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).