(2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C30H25N3O3S — CID 19246437

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

(2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 19246437) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246437
• Molecular Formula: C30H25N3O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.16
• IUPAC Name: (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1/C=C1\S/C(=N/N=C\c2cccc(OCc3ccccc3)c2)N(Cc2ccco2)C1=O
• InChI: InChI=1S/C30H25N3O3S/c1-22-9-5-6-13-25(22)18-28-29(34)33(20-27-15-8-16-35-27)30(37-28)32-31-19-24-12-7-14-26(17-24)36-21-23-10-3-2-4-11-23/h2-19H,20-21H2,1H3/b28-18-,31-19-,32-30+
• InChIKey: QTRYTFJXMBVBGE-UMNVBBJWSA-N
• XLogP: 6.67
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 19246437) is (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccccc1/C=C1\S/C(=N/N=C\c2cccc(OCc3ccccc3)c2)N(Cc2ccco2)C1=O.

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

The InChIKey is QTRYTFJXMBVBGE-UMNVBBJWSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-22-9-5-6-13-25(22)18-28-29(34)33(20-27-15-8-16-35-27)30(37-28)32-31-19-24-12-7-14-26(17-24)36-21-23-10-3-2-4-11-23/h2-19H,20-21H2,1H3/b28-18-,31-19-,32-30+.

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

(2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 507.62 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methylidene]-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).