(5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C27H26F4N2O4S — CID 10311877

About (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10311877) has the molecular formula C27H26F4N2O4S and a molecular weight of 550.57 g/mol. Its IUPAC name is (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10311877
• Molecular Formula: C27H26F4N2O4S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.15
• IUPAC Name: (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C/C(=C1/SC(=O)NC1=O)c1ccc(OC(F)(F)F)c(-c2cc3c(cc2C)C(C)(C)CC(=O)N3C(C)C)c1F
• InChI: InChI=1S/C27H26F4N2O4S/c1-12(2)33-18-10-16(13(3)9-17(18)26(5,6)11-20(33)34)21-19(37-27(29,30)31)8-7-15(22(21)28)14(4)23-24(35)32-25(36)38-23/h7-10,12H,11H2,1-6H3,(H,32,35,36)/b23-14-
• InChIKey: NHHCIJVRIBCTON-UCQKPKSFSA-N
• XLogP: 6.84
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 10311877) is (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is C/C(=C1/SC(=O)NC1=O)c1ccc(OC(F)(F)F)c(-c2cc3c(cc2C)C(C)(C)CC(=O)N3C(C)C)c1F.

What is the InChIKey of (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NHHCIJVRIBCTON-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26F4N2O4S/c1-12(2)33-18-10-16(13(3)9-17(18)26(5,6)11-20(33)34)21-19(37-27(29,30)31)8-7-15(22(21)28)14(4)23-24(35)32-25(36)38-23/h7-10,12H,11H2,1-6H3,(H,32,35,36)/b23-14-.

What are the key properties of (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 550.57 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[2-fluoro-4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10311877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).