(5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H15F3N2O3S2 — CID 58643396

About (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58643396) has the molecular formula C22H15F3N2O3S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 58643396
• Molecular Formula: C22H15F3N2O3S2
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.05
• IUPAC Name: (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2\SC(=S)NC2=O)cc1-c1cc2[nH]c(C(F)(F)F)cc(=O)c2cc1C
• InChI: InChI=1S/C22H15F3N2O3S2/c1-10-5-14-15(26-19(9-16(14)28)22(23,24)25)8-12(10)13-6-11(3-4-17(13)30-2)7-18-20(29)27-21(31)32-18/h3-9H,1-2H3,(H,26,28)(H,27,29,31)/b18-7-
• InChIKey: IJYYKULWYAJYDS-WSVATBPTSA-N
• XLogP: 5.02
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58643396) is (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)NC2=O)cc1-c1cc2[nH]c(C(F)(F)F)cc(=O)c2cc1C.

What is the InChIKey of (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IJYYKULWYAJYDS-WSVATBPTSA-N. The full InChI is InChI=1S/C22H15F3N2O3S2/c1-10-5-14-15(26-19(9-16(14)28)22(23,24)25)8-12(10)13-6-11(3-4-17(13)30-2)7-18-20(29)27-21(31)32-18/h3-9H,1-2H3,(H,26,28)(H,27,29,31)/b18-7-.

What are the key properties of (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.50 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-methoxy-3-[6-methyl-4-oxo-2-(trifluoromethyl)-1H-quinolin-7-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).