(5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H8F4N2O2S2 — CID 118090388

About (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118090388) has the molecular formula C18H8F4N2O2S2 and a molecular weight of 424.40 g/mol. Its IUPAC name is (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 118090388
• Molecular Formula: C18H8F4N2O2S2
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.00
• IUPAC Name: (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)S/C1=C\c1cc2cncc(-c3ccc(F)c(C(F)(F)F)c3)c2o1
• InChI: InChI=1S/C18H8F4N2O2S2/c19-13-2-1-8(4-12(13)18(20,21)22)11-7-23-6-9-3-10(26-15(9)11)5-14-16(25)24-17(27)28-14/h1-7H,(H,24,25,27)/b14-5-
• InChIKey: KSOGVDMRCSPZIC-RZNTYIFUSA-N
• XLogP: 5.14
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.40
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118090388) is (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc2cncc(-c3ccc(F)c(C(F)(F)F)c3)c2o1.

What is the InChIKey of (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KSOGVDMRCSPZIC-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H8F4N2O2S2/c19-13-2-1-8(4-12(13)18(20,21)22)11-7-23-6-9-3-10(26-15(9)11)5-14-16(25)24-17(27)28-14/h1-7H,(H,24,25,27)/b14-5-.

What are the key properties of (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.40 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118090388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).