(2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H22ClN3O2S — CID 27290487

About (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 27290487) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 27290487
• Molecular Formula: C25H22ClN3O2S
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.11
• IUPAC Name: (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N\N=C/c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H22ClN3O2S/c1-3-13-29-24(30)23(15-18-6-4-5-17(2)14-18)32-25(29)28-27-16-21-11-12-22(31-21)19-7-9-20(26)10-8-19/h3-12,14,16,23H,1,13,15H2,2H3/b27-16-,28-25-/t23-/m0/s1
• InChIKey: IKTNOVZCHNNHBN-ORITWHFYSA-N
• XLogP: 5.97
• TPSA: 58.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 27290487) is (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N\N=C/c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is IKTNOVZCHNNHBN-ORITWHFYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-3-13-29-24(30)23(15-18-6-4-5-17(2)14-18)32-25(29)28-27-16-21-11-12-22(31-21)19-7-9-20(26)10-8-19/h3-12,14,16,23H,1,13,15H2,2H3/b27-16-,28-25-/t23-/m0/s1.

What are the key properties of (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 463.99 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 27290487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).