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

C23H18N4O4S — CID 19246750

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 19246750) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 19246750
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1/C=N\N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccco1
• InChI: InChI=1S/C23H18N4O4S/c1-16-6-2-3-8-18(16)14-24-25-23-26(15-20-10-5-11-31-20)22(28)21(32-23)13-17-7-4-9-19(12-17)27(29)30/h2-14H,15H2,1H3/b21-13-,24-14-,25-23+
• InChIKey: MKCPQCFEXVEKOS-TZOGYSKPSA-N
• XLogP: 5.00
• TPSA: 101.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	5.00
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)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 19246750) is (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccccc1/C=N\N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccco1.

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

The InChIKey is MKCPQCFEXVEKOS-TZOGYSKPSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-16-6-2-3-8-18(16)14-24-25-23-26(15-20-10-5-11-31-20)22(28)21(32-23)13-17-7-4-9-19(12-17)27(29)30/h2-14H,15H2,1H3/b21-13-,24-14-,25-23+.

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

(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 446.49 g/mol, XLogP of 5.00, 6 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)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).