(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H12F6N2O2S — CID 18973399

About (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18973399) has the molecular formula C21H12F6N2O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18973399
• Molecular Formula: C21H12F6N2O2S
• Molecular Weight: 470.39 g/mol
• Exact Mass: 470.05
• IUPAC Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2cn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccccc23)S1
• InChI: InChI=1S/C21H12F6N2O2S/c22-20(23,24)13-6-5-11(15(8-13)21(25,26)27)9-29-10-12(14-3-1-2-4-16(14)29)7-17-18(30)28-19(31)32-17/h1-8,10H,9H2,(H,28,30,31)/b17-7-
• InChIKey: AVQHNLRHLAJAIF-IDUWFGFVSA-N
• XLogP: 6.05
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.39
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18973399) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccccc23)S1.

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

The InChIKey is AVQHNLRHLAJAIF-IDUWFGFVSA-N. The full InChI is InChI=1S/C21H12F6N2O2S/c22-20(23,24)13-6-5-11(15(8-13)21(25,26)27)9-29-10-12(14-3-1-2-4-16(14)29)7-17-18(30)28-19(31)32-17/h1-8,10H,9H2,(H,28,30,31)/b17-7-.

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.39 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18973399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).