4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C33H28ClN5O3S — CID 126276041

About 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126276041) has the molecular formula C33H28ClN5O3S and a molecular weight of 610.14 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126276041
• Molecular Formula: C33H28ClN5O3S
• Molecular Weight: 610.14 g/mol
• Exact Mass: 609.16
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2cccc(/C=N\NC(=O)c3ccc(-c4csc(Nc5ccc(Cl)cc5)n4)cc3)c2)c1
• InChI: InChI=1S/C33H28ClN5O3S/c1-21-6-7-22(2)29(16-21)37-31(40)19-42-28-5-3-4-23(17-28)18-35-39-32(41)25-10-8-24(9-11-25)30-20-43-33(38-30)36-27-14-12-26(34)13-15-27/h3-18,20H,19H2,1-2H3,(H,36,38)(H,37,40)(H,39,41)/b35-18-
• InChIKey: AMJNUJUJORQOGJ-AEUUOICLSA-N
• XLogP: 7.61
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.14
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126276041) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(C)c(NC(=O)COc2cccc(/C=N\NC(=O)c3ccc(-c4csc(Nc5ccc(Cl)cc5)n4)cc3)c2)c1.

What is the InChIKey of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is AMJNUJUJORQOGJ-AEUUOICLSA-N. The full InChI is InChI=1S/C33H28ClN5O3S/c1-21-6-7-22(2)29(16-21)37-31(40)19-42-28-5-3-4-23(17-28)18-35-39-32(41)25-10-8-24(9-11-25)30-20-43-33(38-30)36-27-14-12-26(34)13-15-27/h3-18,20H,19H2,1-2H3,(H,36,38)(H,37,40)(H,39,41)/b35-18-.

What are the key properties of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 610.14 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126276041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).