(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17N3O2S2 — CID 6513963

About (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6513963) has the molecular formula C24H17N3O2S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6513963
• Molecular Formula: C24H17N3O2S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.08
• IUPAC Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S
• InChI: InChI=1S/C24H17N3O2S2/c1-2-12-26-23(28)21(31-24(26)30)14-17-15-27(18-9-4-3-5-10-18)25-22(17)20-13-16-8-6-7-11-19(16)29-20/h2-11,13-15H,1,12H2/b21-14-
• InChIKey: UMAFKJYNSARIOH-STZFKDTASA-N
• XLogP: 5.67
• TPSA: 51.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6513963) is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S.

What is the InChIKey of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UMAFKJYNSARIOH-STZFKDTASA-N. The full InChI is InChI=1S/C24H17N3O2S2/c1-2-12-26-23(28)21(31-24(26)30)14-17-15-27(18-9-4-3-5-10-18)25-22(17)20-13-16-8-6-7-11-19(16)29-20/h2-11,13-15H,1,12H2/b21-14-.

What are the key properties of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.55 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).