(2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one

C23H26BrN3O2S — CID 46861478

About (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 46861478) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 46861478
• Molecular Formula: C23H26BrN3O2S
• Molecular Weight: 488.45 g/mol
• Exact Mass: 487.09
• IUPAC Name: (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: CCCCC1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O
• InChI: InChI=1S/C23H26BrN3O2S/c1-4-5-10-21-22(28)27(15-17-9-7-6-8-16(17)2)23(30-21)26-25-14-18-13-19(24)11-12-20(18)29-3/h6-9,11-14,21H,4-5,10,15H2,1-3H3/b25-14+,26-23-
• InChIKey: UERXLIRAJGJPEI-YMAOWCHGSA-N
• XLogP: 5.79
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one (CID 46861478) is (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one is CCCCC1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O.

What is the InChIKey of (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?

The InChIKey is UERXLIRAJGJPEI-YMAOWCHGSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-4-5-10-21-22(28)27(15-17-9-7-6-8-16(17)2)23(30-21)26-25-14-18-13-19(24)11-12-20(18)29-3/h6-9,11-14,21H,4-5,10,15H2,1-3H3/b25-14+,26-23-.

What are the key properties of (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?

(2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 488.45 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 46861478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).