(5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H14F3NO3S — CID 2176656

About (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2176656) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2176656
• Molecular Formula: C18H14F3NO3S
• Molecular Weight: 381.38 g/mol
• Exact Mass: 381.06
• IUPAC Name: (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O
• InChI: InChI=1S/C18H14F3NO3S/c1-10(2)22-16(23)15(26-17(22)24)9-13-6-7-14(25-13)11-4-3-5-12(8-11)18(19,20)21/h3-10H,1-2H3/b15-9-
• InChIKey: XAEOXLZAQQKACJ-DHDCSXOGSA-N
• XLogP: 5.41
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.38
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2176656) is (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O.

What is the InChIKey of (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XAEOXLZAQQKACJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c1-10(2)22-16(23)15(26-17(22)24)9-13-6-7-14(25-13)11-4-3-5-12(8-11)18(19,20)21/h3-10H,1-2H3/b15-9-.

What are the key properties of (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.38 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-propan-2-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2176656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).