5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H21N3O3S2 — CID 3473618

About 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3473618) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3473618
• Molecular Formula: C26H21N3O3S2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.10
• IUPAC Name: 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC(=S)N1CC1CCCO1
• InChI: InChI=1S/C26H21N3O3S2/c30-25-23(34-26(33)28(25)16-20-10-6-12-31-20)14-18-15-29(19-8-2-1-3-9-19)27-24(18)22-13-17-7-4-5-11-21(17)32-22/h1-5,7-9,11,13-15,20H,6,10,12,16H2
• InChIKey: KAXIPGLYYKQVJT-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 60.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3473618) is 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC(=S)N1CC1CCCO1.

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

The InChIKey is KAXIPGLYYKQVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c30-25-23(34-26(33)28(25)16-20-10-6-12-31-20)14-18-15-29(19-8-2-1-3-9-19)27-24(18)22-13-17-7-4-5-11-21(17)32-22/h1-5,7-9,11,13-15,20H,6,10,12,16H2.

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

5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.61 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3473618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).