4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide

C32H28N4O2S — CID 126038771

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

4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126038771) has the molecular formula C32H28N4O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126038771
• Molecular Formula: C32H28N4O2S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(COc2cccc(/C=N\NC(=O)c3ccc(-c4csc(Nc5ccc(C)cc5)n4)cc3)c2)cc1
• InChI: InChI=1S/C32H28N4O2S/c1-22-6-10-24(11-7-22)20-38-29-5-3-4-25(18-29)19-33-36-31(37)27-14-12-26(13-15-27)30-21-39-32(35-30)34-28-16-8-23(2)9-17-28/h3-19,21H,20H2,1-2H3,(H,34,35)(H,36,37)/b33-19-
• InChIKey: ISDGQFYXLWPGIZ-APTWKGOFSA-N
• XLogP: 7.51
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126038771) is 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is Cc1ccc(COc2cccc(/C=N\NC(=O)c3ccc(-c4csc(Nc5ccc(C)cc5)n4)cc3)c2)cc1.

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

The InChIKey is ISDGQFYXLWPGIZ-APTWKGOFSA-N. The full InChI is InChI=1S/C32H28N4O2S/c1-22-6-10-24(11-7-22)20-38-29-5-3-4-25(18-29)19-33-36-31(37)27-14-12-26(13-15-27)30-21-39-32(35-30)34-28-16-8-23(2)9-17-28/h3-19,21H,20H2,1-2H3,(H,34,35)(H,36,37)/b33-19-.

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

4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 532.67 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126038771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).