2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C22H18N4O5S — CID 137179474

About 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 137179474) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 137179474
• Molecular Formula: C22H18N4O5S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.10
• IUPAC Name: 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2ccc(/C=N/N=C3NC(=O)C(Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1
• InChI: InChI=1S/C22H18N4O5S/c1-30-17-7-5-15(6-8-17)19-10-9-18(31-19)13-23-25-22-24-21(27)20(32-22)12-14-3-2-4-16(11-14)26(28)29/h2-11,13,20H,12H2,1H3,(H,24,25,27)/b23-13+
• InChIKey: PHGOWNKWSKYHBJ-YDZHTSKRSA-N
• XLogP: 4.03
• TPSA: 119.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 137179474) is 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is COc1ccc(-c2ccc(/C=N/N=C3NC(=O)C(Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1.

What is the InChIKey of 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

The InChIKey is PHGOWNKWSKYHBJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-30-17-7-5-15(6-8-17)19-10-9-18(31-19)13-23-25-22-24-21(27)20(32-22)12-14-3-2-4-16(11-14)26(28)29/h2-11,13,20H,12H2,1H3,(H,24,25,27)/b23-13+.

What are the key properties of 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 450.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137179474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).