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

C25H23F3N2O4S — CID 10289172

IUPAC(5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H23F3N2O4S/c1-5-30-18-11-15(13(2)8-17(18)24(3,4)12-21(30)31)16-9-14(6-7-19(16)34-25(26,27)28)10-20-22(32)29-23(33)35-20/h6-11H,5,12H2,1-4H3,(H,29,32,33)/b20-10-
InChIKeyHWJYWTWTNWGEPW-JMIUGGIZSA-N
MW504.53 g/mol
LogP5.92
Rot. Bonds4

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

(5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10289172) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10289172
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name(5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H23F3N2O4S/c1-5-30-18-11-15(13(2)8-17(18)24(3,4)12-21(30)31)16-9-14(6-7-19(16)34-25(26,27)28)10-20-22(32)29-23(33)35-20/h6-11H,5,12H2,1-4H3,(H,29,32,33)/b20-10-
InChIKeyHWJYWTWTNWGEPW-JMIUGGIZSA-N
XLogP5.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10289172) is (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc21.
What is the InChIKey of (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HWJYWTWTNWGEPW-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-5-30-18-11-15(13(2)8-17(18)24(3,4)12-21(30)31)16-9-14(6-7-19(16)34-25(26,27)28)10-20-22(32)29-23(33)35-20/h6-11H,5,12H2,1-4H3,(H,29,32,33)/b20-10-.
What are the key properties of (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.53 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10289172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).