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

C33H29ClN4O3S — CID 126037440

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126037440) has the molecular formula C33H29ClN4O3S and a molecular weight of 597.14 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126037440
• Molecular Formula: C33H29ClN4O3S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.16
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C33H29ClN4O3S/c1-3-40-30-18-24(17-28(34)31(30)41-20-23-11-9-22(2)10-12-23)19-35-38-32(39)26-15-13-25(14-16-26)29-21-42-33(37-29)36-27-7-5-4-6-8-27/h4-19,21H,3,20H2,1-2H3,(H,36,37)(H,38,39)/b35-19-
• InChIKey: FZBJWJZMSCECIZ-KMUKQRDJSA-N
• XLogP: 8.26
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126037440) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?

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

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

The InChIKey is FZBJWJZMSCECIZ-KMUKQRDJSA-N. The full InChI is InChI=1S/C33H29ClN4O3S/c1-3-40-30-18-24(17-28(34)31(30)41-20-23-11-9-22(2)10-12-23)19-35-38-32(39)26-15-13-25(14-16-26)29-21-42-33(37-29)36-27-7-5-4-6-8-27/h4-19,21H,3,20H2,1-2H3,(H,36,37)(H,38,39)/b35-19-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 597.14 g/mol, XLogP of 8.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126037440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).