N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

C33H27BrClN5O3S — CID 126261951

About N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126261951) has the molecular formula C33H27BrClN5O3S and a molecular weight of 689.03 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126261951
• Molecular Formula: C33H27BrClN5O3S
• Molecular Weight: 689.03 g/mol
• Exact Mass: 687.07
• IUPAC Name: N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccc(OCC(=O)Nc5ccc(C)c(Cl)c5)c(Br)c4)cc3)cs2)cc1
• InChI: InChI=1S/C33H27BrClN5O3S/c1-20-3-11-25(12-4-20)38-33-39-29(19-44-33)23-7-9-24(10-8-23)32(42)40-36-17-22-6-14-30(27(34)15-22)43-18-31(41)37-26-13-5-21(2)28(35)16-26/h3-17,19H,18H2,1-2H3,(H,37,41)(H,38,39)(H,40,42)/b36-17+
• InChIKey: IUBLSOUYNHZTIN-KULFSUQXSA-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	689.03
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-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126261951) is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccc(OCC(=O)Nc5ccc(C)c(Cl)c5)c(Br)c4)cc3)cs2)cc1.

What is the InChIKey of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

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

What are the key properties of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 689.03 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-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126261951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).