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

C24H21F3N2O4S — CID 86590247

IUPAC5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)N(C)C(=O)CC2(C)C
InChIInChI=1S/C24H21F3N2O4S/c1-12-7-16-17(29(4)20(30)11-23(16,2)3)10-14(12)15-8-13(5-6-18(15)33-24(25,26)27)9-19-21(31)28-22(32)34-19/h5-10H,11H2,1-4H3,(H,28,31,32)
InChIKeyTUMQVWIXFYQMPE-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.53
Rot. Bonds3

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

5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 86590247) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID86590247
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)N(C)C(=O)CC2(C)C
InChIInChI=1S/C24H21F3N2O4S/c1-12-7-16-17(29(4)20(30)11-23(16,2)3)10-14(12)15-8-13(5-6-18(15)33-24(25,26)27)9-19-21(31)28-22(32)34-19/h5-10H,11H2,1-4H3,(H,28,31,32)
InChIKeyTUMQVWIXFYQMPE-UHFFFAOYSA-N
XLogP5.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 86590247) is 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)N(C)C(=O)CC2(C)C.
What is the InChIKey of 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is TUMQVWIXFYQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-12-7-16-17(29(4)20(30)11-23(16,2)3)10-14(12)15-8-13(5-6-18(15)33-24(25,26)27)9-19-21(31)28-22(32)34-19/h5-10H,11H2,1-4H3,(H,28,31,32).
What are the key properties of 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 490.50 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86590247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).