2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C31H25N5O6S — CID 19246978

About 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19246978) has the molecular formula C31H25N5O6S and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 19246978
• Molecular Formula: C31H25N5O6S
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.15
• IUPAC Name: 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C31H25N5O6S/c1-21-11-13-24(14-12-21)33-29(37)20-42-27-10-3-2-7-23(27)17-28-30(38)35(19-26-9-5-15-41-26)31(43-28)34-32-18-22-6-4-8-25(16-22)36(39)40/h2-18H,19-20H2,1H3,(H,33,37)/b28-17-,32-18-,34-31+
• InChIKey: CDYADVNYRDYMDH-BIKPRRIHSA-N
• XLogP: 6.02
• TPSA: 139.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 19246978) is 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is CDYADVNYRDYMDH-BIKPRRIHSA-N. The full InChI is InChI=1S/C31H25N5O6S/c1-21-11-13-24(14-12-21)33-29(37)20-42-27-10-3-2-7-23(27)17-28-30(38)35(19-26-9-5-15-41-26)31(43-28)34-32-18-22-6-4-8-25(16-22)36(39)40/h2-18H,19-20H2,1H3,(H,33,37)/b28-17-,32-18-,34-31+.

What are the key properties of 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 595.64 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19246978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).