methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H16F6N2O4S — CID 76814737

About methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 76814737) has the molecular formula C24H16F6N2O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 76814737
• Molecular Formula: C24H16F6N2O4S
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.07
• IUPAC Name: methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COC(=O)CN1C(=O)SC(=Cc2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C24H16F6N2O4S/c1-36-20(33)12-32-21(34)19(37-22(32)35)9-13-2-5-18-14(8-13)6-7-31(18)11-15-3-4-16(23(25,26)27)10-17(15)24(28,29)30/h2-10H,11-12H2,1H3
• InChIKey: WWSVRSXNDODSQR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 76814737) is methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=Cc2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O.

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

The InChIKey is WWSVRSXNDODSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O4S/c1-36-20(33)12-32-21(34)19(37-22(32)35)9-13-2-5-18-14(8-13)6-7-31(18)11-15-3-4-16(23(25,26)27)10-17(15)24(28,29)30/h2-10H,11-12H2,1H3.

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

methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 542.46 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 76814737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).