4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C32H26BrN5O5S — CID 126043502

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126043502) has the molecular formula C32H26BrN5O5S and a molecular weight of 672.56 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126043502
• Molecular Formula: C32H26BrN5O5S
• Molecular Weight: 672.56 g/mol
• Exact Mass: 671.08
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H26BrN5O5S/c1-2-42-29-17-22(16-27(33)30(29)43-19-21-8-14-26(15-9-21)38(40)41)18-34-37-31(39)24-12-10-23(11-13-24)28-20-44-32(36-28)35-25-6-4-3-5-7-25/h3-18,20H,2,19H2,1H3,(H,35,36)(H,37,39)/b34-18-
• InChIKey: XJQMKWJZEHVXGD-HQDYHJHZSA-N
• XLogP: 7.97
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.56
LogP ≤ 5	7.97
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-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126043502) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-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-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is XJQMKWJZEHVXGD-HQDYHJHZSA-N. The full InChI is InChI=1S/C32H26BrN5O5S/c1-2-42-29-17-22(16-27(33)30(29)43-19-21-8-14-26(15-9-21)38(40)41)18-34-37-31(39)24-12-10-23(11-13-24)28-20-44-32(36-28)35-25-6-4-3-5-7-25/h3-18,20H,2,19H2,1H3,(H,35,36)(H,37,39)/b34-18-.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 672.56 g/mol, XLogP of 7.97, 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-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126043502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).