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

C28H20N4O4S — CID 19247008

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 19247008) has the molecular formula C28H20N4O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19247008
• Molecular Formula: C28H20N4O4S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccccc3)cc2)S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)N1Cc1ccco1
• InChI: InChI=1S/C28H20N4O4S/c33-27-26(17-20-8-12-23(13-9-20)22-5-2-1-3-6-22)37-28(31(27)19-25-7-4-16-36-25)30-29-18-21-10-14-24(15-11-21)32(34)35/h1-18H,19H2/b26-17-,29-18-,30-28+
• InChIKey: IWLVNNUKEQZLFP-CLRLGPFTSA-N
• XLogP: 6.36
• TPSA: 101.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 19247008) is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccccc3)cc2)S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)N1Cc1ccco1.

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

The InChIKey is IWLVNNUKEQZLFP-CLRLGPFTSA-N. The full InChI is InChI=1S/C28H20N4O4S/c33-27-26(17-20-8-12-23(13-9-20)22-5-2-1-3-6-22)37-28(31(27)19-25-7-4-16-36-25)30-29-18-21-10-14-24(15-11-21)32(34)35/h1-18H,19H2/b26-17-,29-18-,30-28+.

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 508.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19247008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).