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

C35H31BrClN5O4S — CID 126277394

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

N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126277394) has the molecular formula C35H31BrClN5O4S and a molecular weight of 733.09 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126277394
• Molecular Formula: C35H31BrClN5O4S
• Molecular Weight: 733.09 g/mol
• Exact Mass: 731.10
• IUPAC Name: N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C35H31BrClN5O4S/c1-4-45-31-17-23(16-28(36)33(31)46-19-32(43)40-29-14-5-21(2)15-22(29)3)18-38-42-34(44)25-8-6-24(7-9-25)30-20-47-35(41-30)39-27-12-10-26(37)11-13-27/h5-18,20H,4,19H2,1-3H3,(H,39,41)(H,40,43)(H,42,44)/b38-18-
• InChIKey: KUBYJERCMWGNNN-FRKGHFGRSA-N
• XLogP: 8.77
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.09
LogP ≤ 5	8.77
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 N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (CID 126277394) is N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is KUBYJERCMWGNNN-FRKGHFGRSA-N. The full InChI is InChI=1S/C35H31BrClN5O4S/c1-4-45-31-17-23(16-28(36)33(31)46-19-32(43)40-29-14-5-21(2)15-22(29)3)18-38-42-34(44)25-8-6-24(7-9-25)30-20-47-35(41-30)39-27-12-10-26(37)11-13-27/h5-18,20H,4,19H2,1-3H3,(H,39,41)(H,40,43)(H,42,44)/b38-18-.

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

N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 733.09 g/mol, XLogP of 8.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126277394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).