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

C24H18BrClN4O3S — CID 137062416

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

N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 137062416) has the molecular formula C24H18BrClN4O3S and a molecular weight of 557.86 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 137062416
• Molecular Formula: C24H18BrClN4O3S
• Molecular Weight: 557.86 g/mol
• Exact Mass: 556.00
• IUPAC Name: N-[(Z)-(2-bromo-4-hydroxy-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)c(Br)cc1O
• InChI: InChI=1S/C24H18BrClN4O3S/c1-33-22-10-16(19(25)11-21(22)31)12-27-30-23(32)15-4-2-14(3-5-15)20-13-34-24(29-20)28-18-8-6-17(26)7-9-18/h2-13,31H,1H3,(H,28,29)(H,30,32)/b27-12-
• InChIKey: FWZTZCJJFHUGHP-PPDIBHTLSA-N
• XLogP: 6.45
• TPSA: 95.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.86
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (CID 137062416) is N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-(2-bromo-4-hydroxy-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)c(Br)cc1O.

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

The InChIKey is FWZTZCJJFHUGHP-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H18BrClN4O3S/c1-33-22-10-16(19(25)11-21(22)31)12-27-30-23(32)15-4-2-14(3-5-15)20-13-34-24(29-20)28-18-8-6-17(26)7-9-18/h2-13,31H,1H3,(H,28,29)(H,30,32)/b27-12-.

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

N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 557.86 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 137062416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).