4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide

C34H31N5O4S — CID 126262092

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126262092) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126262092
• Molecular Formula: C34H31N5O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.21
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C34H31N5O4S/c1-22-9-15-28(23(2)17-22)37-32(40)20-43-30-16-10-24(18-31(30)42-3)19-35-39-33(41)26-13-11-25(12-14-26)29-21-44-34(38-29)36-27-7-5-4-6-8-27/h4-19,21H,20H2,1-3H3,(H,36,38)(H,37,40)(H,39,41)/b35-19+
• InChIKey: LWVGCHNQLVYMMW-XZYGTATASA-N
• XLogP: 6.96
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	6.96
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-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 126262092) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is LWVGCHNQLVYMMW-XZYGTATASA-N. The full InChI is InChI=1S/C34H31N5O4S/c1-22-9-15-28(23(2)17-22)37-32(40)20-43-30-16-10-24(18-31(30)42-3)19-35-39-33(41)26-13-11-25(12-14-26)29-21-44-34(38-29)36-27-7-5-4-6-8-27/h4-19,21H,20H2,1-3H3,(H,36,38)(H,37,40)(H,39,41)/b35-19+.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 605.72 g/mol, XLogP of 6.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126262092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).