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

C33H27BrClN5O4S — CID 126261500

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

N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126261500) has the molecular formula C33H27BrClN5O4S and a molecular weight of 705.03 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126261500
• Molecular Formula: C33H27BrClN5O4S
• Molecular Weight: 705.03 g/mol
• Exact Mass: 703.07
• IUPAC Name: N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H27BrClN5O4S/c1-20-3-11-26(12-4-20)38-33-39-28(19-45-33)22-5-7-23(8-6-22)32(42)40-36-17-21-15-27(34)31(29(16-21)43-2)44-18-30(41)37-25-13-9-24(35)10-14-25/h3-17,19H,18H2,1-2H3,(H,37,41)(H,38,39)(H,40,42)/b36-17+
• InChIKey: HGSZGYPOAQCVAI-KULFSUQXSA-N
• XLogP: 8.07
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.03
LogP ≤ 5	8.07
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-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126261500) is N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is COc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is HGSZGYPOAQCVAI-KULFSUQXSA-N. The full InChI is InChI=1S/C33H27BrClN5O4S/c1-20-3-11-26(12-4-20)38-33-39-28(19-45-33)22-5-7-23(8-6-22)32(42)40-36-17-21-15-27(34)31(29(16-21)43-2)44-18-30(41)37-25-13-9-24(35)10-14-25/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-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 705.03 g/mol, XLogP of 8.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126261500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).