(5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H20N4OS2 — CID 2180036

About (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2180036) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2180036
• Molecular Formula: C24H20N4OS2
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.11
• IUPAC Name: (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3n2C)SC1=S
• InChI: InChI=1S/C24H20N4OS2/c1-3-27-23(29)21(31-24(27)30)14-17-15-28(18-10-5-4-6-11-18)25-22(17)20-13-16-9-7-8-12-19(16)26(20)2/h4-15H,3H2,1-2H3/b21-14-
• InChIKey: GLMYFKNHZCQSSJ-STZFKDTASA-N
• XLogP: 5.25
• TPSA: 43.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	5.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2180036) is (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3n2C)SC1=S.

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

The InChIKey is GLMYFKNHZCQSSJ-STZFKDTASA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-3-27-23(29)21(31-24(27)30)14-17-15-28(18-10-5-4-6-11-18)25-22(17)20-13-16-9-7-8-12-19(16)26(20)2/h4-15H,3H2,1-2H3/b21-14-.

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

(5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.59 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-5-[[3-(1-methylindol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2180036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).