(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one

C21H21Cl2N3O2S — CID 135711984

About (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one

(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135711984) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135711984
• Molecular Formula: C21H21Cl2N3O2S
• Molecular Weight: 450.39 g/mol
• Exact Mass: 449.07
• IUPAC Name: (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2cc(Cl)ccc2Cl)S1
• InChI: InChI=1S/C21H21Cl2N3O2S/c1-2-3-10-28-18-7-5-4-6-14(18)13-24-26-21-25-20(27)19(29-21)12-15-11-16(22)8-9-17(15)23/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,25,26,27)/b24-13+
• InChIKey: BZPZHHCPQKNOFQ-ZMOGYAJESA-N
• XLogP: 5.34
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.39
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one (CID 135711984) is (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one is CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2cc(Cl)ccc2Cl)S1.

What is the InChIKey of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one?

The InChIKey is BZPZHHCPQKNOFQ-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-2-3-10-28-18-7-5-4-6-14(18)13-24-26-21-25-20(27)19(29-21)12-15-11-16(22)8-9-17(15)23/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,25,26,27)/b24-13+.

What are the key properties of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one?

(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 450.39 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135711984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).