5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C30H26N4O2S — CID 4704564

About 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 4704564) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 4704564
• Molecular Formula: C30H26N4O2S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.18
• IUPAC Name: 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)S/C1=N/c1ccc(OCC)cc1
• InChI: InChI=1S/C30H26N4O2S/c1-3-19-33-29(35)27(37-30(33)31-24-15-17-26(18-16-24)36-4-2)20-23-21-34(25-13-9-6-10-14-25)32-28(23)22-11-7-5-8-12-22/h3,5-18,20-21H,1,4,19H2,2H3/b27-20?,31-30+
• InChIKey: YGCYYTQRWHEQHN-UQSKAVNDSA-N
• XLogP: 6.73
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 4704564) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)S/C1=N/c1ccc(OCC)cc1.

What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is YGCYYTQRWHEQHN-UQSKAVNDSA-N. The full InChI is InChI=1S/C30H26N4O2S/c1-3-19-33-29(35)27(37-30(33)31-24-15-17-26(18-16-24)36-4-2)20-23-21-34(25-13-9-6-10-14-25)32-28(23)22-11-7-5-8-12-22/h3,5-18,20-21H,1,4,19H2,2H3/b27-20?,31-30+.

What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 506.63 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4704564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).