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

C34H29Cl2N5O4S — CID 126262186

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126262186) has the molecular formula C34H29Cl2N5O4S and a molecular weight of 674.61 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126262186
• Molecular Formula: C34H29Cl2N5O4S
• Molecular Weight: 674.61 g/mol
• Exact Mass: 673.13
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C34H29Cl2N5O4S/c1-20-5-4-6-28(21(20)2)39-31(42)18-45-32-27(36)15-22(16-30(32)44-3)17-37-41-33(43)24-9-7-23(8-10-24)29-19-46-34(40-29)38-26-13-11-25(35)12-14-26/h4-17,19H,18H2,1-3H3,(H,38,40)(H,39,42)(H,41,43)/b37-17-
• InChIKey: NHFPTGWAJLPQHL-ADJDCTSUSA-N
• XLogP: 8.27
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.61
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 126262186) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is NHFPTGWAJLPQHL-ADJDCTSUSA-N. The full InChI is InChI=1S/C34H29Cl2N5O4S/c1-20-5-4-6-28(21(20)2)39-31(42)18-45-32-27(36)15-22(16-30(32)44-3)17-37-41-33(43)24-9-7-23(8-10-24)29-19-46-34(40-29)38-26-13-11-25(35)12-14-26/h4-17,19H,18H2,1-3H3,(H,38,40)(H,39,42)(H,41,43)/b37-17-.

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 674.61 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126262186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).