(5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H18F3NO3S2 — CID 143009595

About (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 143009595) has the molecular formula C21H18F3NO3S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 143009595
• Molecular Formula: C21H18F3NO3S2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.07
• IUPAC Name: (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CC/C=C(/CN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S)OC
• InChI: InChI=1S/C21H18F3NO3S2/c1-3-5-16(27-2)12-25-19(26)18(30-20(25)29)11-15-8-9-17(28-15)13-6-4-7-14(10-13)21(22,23)24/h4-11H,3,12H2,1-2H3/b16-5-,18-11+
• InChIKey: PGXFSQUBAIFTAJ-KZENCQGTSA-N
• XLogP: 6.11
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	6.11
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': 'acyclic_C=C-O', '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 (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 143009595) is (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CC/C=C(/CN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S)OC.

What is the InChIKey of (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is PGXFSQUBAIFTAJ-KZENCQGTSA-N. The full InChI is InChI=1S/C21H18F3NO3S2/c1-3-5-16(27-2)12-25-19(26)18(30-20(25)29)11-15-8-9-17(28-15)13-6-4-7-14(10-13)21(22,23)24/h4-11H,3,12H2,1-2H3/b16-5-,18-11+.

What are the key properties of (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 453.51 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143009595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).