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

C29H22N4O5S — CID 16628572

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

(2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 16628572) has the molecular formula C29H22N4O5S and a molecular weight of 538.59 g/mol. Its IUPAC name is (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 16628572
• Molecular Formula: C29H22N4O5S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.13
• IUPAC Name: (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1Cc1ccco1
• InChI: InChI=1S/C29H22N4O5S/c34-28-27(17-22-9-5-12-25(16-22)38-20-21-7-2-1-3-8-21)39-29(32(28)19-26-13-6-14-37-26)31-30-18-23-10-4-11-24(15-23)33(35)36/h1-18H,19-20H2/b27-17-,30-18+,31-29-
• InChIKey: YENHPFUTILRTQK-JRKVIFMQSA-N
• XLogP: 6.27
• TPSA: 110.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 16628572) is (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1Cc1ccco1.

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

The InChIKey is YENHPFUTILRTQK-JRKVIFMQSA-N. The full InChI is InChI=1S/C29H22N4O5S/c34-28-27(17-22-9-5-12-25(16-22)38-20-21-7-2-1-3-8-21)39-29(32(28)19-26-13-6-14-37-26)31-30-18-23-10-4-11-24(15-23)33(35)36/h1-18H,19-20H2/b27-17-,30-18+,31-29-.

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

(2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 538.59 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 16628572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).