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

C33H27BrClN5O3S — CID 126262382

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

N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126262382) has the molecular formula C33H27BrClN5O3S and a molecular weight of 689.04 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126262382
• Molecular Formula: C33H27BrClN5O3S
• Molecular Weight: 689.04 g/mol
• Exact Mass: 687.07
• IUPAC Name: N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C33H27BrClN5O3S/c1-20-3-13-28(21(2)15-20)38-31(41)18-43-30-14-8-25(34)16-24(30)17-36-40-32(42)23-6-4-22(5-7-23)29-19-44-33(39-29)37-27-11-9-26(35)10-12-27/h3-17,19H,18H2,1-2H3,(H,37,39)(H,38,41)(H,40,42)/b36-17-
• InChIKey: KGQJBCGWIHTBAJ-RODHXAHZSA-N
• XLogP: 8.37
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.04
LogP ≤ 5	8.37
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 N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (CID 126262382) is N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)c(C)c1.

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

The InChIKey is KGQJBCGWIHTBAJ-RODHXAHZSA-N. The full InChI is InChI=1S/C33H27BrClN5O3S/c1-20-3-13-28(21(2)15-20)38-31(41)18-43-30-14-8-25(34)16-24(30)17-36-40-32(42)23-6-4-22(5-7-23)29-19-44-33(39-29)37-27-11-9-26(35)10-12-27/h3-17,19H,18H2,1-2H3,(H,37,39)(H,38,41)(H,40,42)/b36-17-.

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

N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 689.04 g/mol, XLogP of 8.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126262382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).