(2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

C26H23Cl2N3O2S — CID 16628098

About (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

(2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 16628098) has the molecular formula C26H23Cl2N3O2S and a molecular weight of 512.46 g/mol. Its IUPAC name is (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 16628098
• Molecular Formula: C26H23Cl2N3O2S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 511.09
• IUPAC Name: (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: CC(C)(C)c1ccc(/C=C2\S/C(=N\N=C\c3cccc(Cl)c3Cl)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C26H23Cl2N3O2S/c1-26(2,3)19-11-9-17(10-12-19)14-22-24(32)31(16-20-7-5-13-33-20)25(34-22)30-29-15-18-6-4-8-21(27)23(18)28/h4-15H,16H2,1-3H3/b22-14-,29-15+,30-25-
• InChIKey: GSFNUTIFDUYVDO-KRKGYHJXSA-N
• XLogP: 7.39
• TPSA: 58.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (CID 16628098) is (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(/C=C2\S/C(=N\N=C\c3cccc(Cl)c3Cl)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The InChIKey is GSFNUTIFDUYVDO-KRKGYHJXSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2S/c1-26(2,3)19-11-9-17(10-12-19)14-22-24(32)31(16-20-7-5-13-33-20)25(34-22)30-29-15-18-6-4-8-21(27)23(18)28/h4-15H,16H2,1-3H3/b22-14-,29-15+,30-25-.

What are the key properties of (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

(2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 512.46 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[(E)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 16628098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).