(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H29FN2OS2 — CID 126147315

About (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126147315) has the molecular formula C28H29FN2OS2 and a molecular weight of 492.69 g/mol. Its IUPAC name is (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126147315
• Molecular Formula: C28H29FN2OS2
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.17
• IUPAC Name: (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(CCC4CCCC4)C3=O)cn(Cc3ccccc3F)c12
• InChI: InChI=1S/C28H29FN2OS2/c1-2-20-11-7-12-23-22(18-30(26(20)23)17-21-10-5-6-13-24(21)29)16-25-27(32)31(28(33)34-25)15-14-19-8-3-4-9-19/h5-7,10-13,16,18-19H,2-4,8-9,14-15,17H2,1H3/b25-16-
• InChIKey: GWQOWUCDTLDNKE-XYGWBWBKSA-N
• XLogP: 7.17
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126147315) is (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(CCC4CCCC4)C3=O)cn(Cc3ccccc3F)c12.

What is the InChIKey of (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GWQOWUCDTLDNKE-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H29FN2OS2/c1-2-20-11-7-12-23-22(18-30(26(20)23)17-21-10-5-6-13-24(21)29)16-25-27(32)31(28(33)34-25)15-14-19-8-3-4-9-19/h5-7,10-13,16,18-19H,2-4,8-9,14-15,17H2,1H3/b25-16-.

What are the key properties of (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126147315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).