(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21F2NO2S3 — CID 89485305

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485305) has the molecular formula C23H21F2NO2S3 and a molecular weight of 477.62 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89485305
• Molecular Formula: C23H21F2NO2S3
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.07
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(F)c(F)c1-c1csc(/C=C2\SC(=S)N(C3CC4CCC3C4)C2=O)c1
• InChI: InChI=1S/C23H21F2NO2S3/c1-2-28-18-6-5-16(24)21(25)20(18)14-9-15(30-11-14)10-19-22(27)26(23(29)31-19)17-8-12-3-4-13(17)7-12/h5-6,9-13,17H,2-4,7-8H2,1H3/b19-10-
• InChIKey: RTFLLGQZKWUADX-GRSHGNNSSA-N
• XLogP: 6.48
• TPSA: 29.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485305) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(F)c(F)c1-c1csc(/C=C2\SC(=S)N(C3CC4CCC3C4)C2=O)c1.

What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RTFLLGQZKWUADX-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H21F2NO2S3/c1-2-28-18-6-5-16(24)21(25)20(18)14-9-15(30-11-14)10-19-22(27)26(23(29)31-19)17-8-12-3-4-13(17)7-12/h5-6,9-13,17H,2-4,7-8H2,1H3/b19-10-.

What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.62 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).