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

C34H29BrClN5O4S — CID 126264809

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

N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126264809) has the molecular formula C34H29BrClN5O4S and a molecular weight of 719.06 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]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-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126264809
• Molecular Formula: C34H29BrClN5O4S
• Molecular Weight: 719.06 g/mol
• Exact Mass: 717.08
• IUPAC Name: N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C34H29BrClN5O4S/c1-20-4-13-28(21(2)14-20)39-31(42)18-45-32-27(35)15-22(16-30(32)44-3)17-37-41-33(43)24-7-5-23(6-8-24)29-19-46-34(40-29)38-26-11-9-25(36)10-12-26/h4-17,19H,18H2,1-3H3,(H,38,40)(H,39,42)(H,41,43)/b37-17-
• InChIKey: YLJLFGJAFMLSRO-ADJDCTSUSA-N
• XLogP: 8.38
• 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	719.06
LogP ≤ 5	8.38
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-methoxyphenyl]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-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (CID 126264809) is N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is COc1cc(/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-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The InChIKey is YLJLFGJAFMLSRO-ADJDCTSUSA-N. The full InChI is InChI=1S/C34H29BrClN5O4S/c1-20-4-13-28(21(2)14-20)39-31(42)18-45-32-27(35)15-22(16-30(32)44-3)17-37-41-33(43)24-7-5-23(6-8-24)29-19-46-34(40-29)38-26-11-9-25(36)10-12-26/h4-17,19H,18H2,1-3H3,(H,38,40)(H,39,42)(H,41,43)/b37-17-.

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

N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 719.06 g/mol, XLogP of 8.38, 11 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-methoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126264809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).