2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine

C23H19ClF3N5O3S — CID 76814470

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

2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine (PubChem CID 76814470) has the molecular formula C23H19ClF3N5O3S and a molecular weight of 537.95 g/mol. Its IUPAC name is 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine.

Molecular Properties

• Compound Name: 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
• PubChem CID: 76814470
• Molecular Formula: C23H19ClF3N5O3S
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
• SMILES: NC(N)=NOCCN1C(=O)SC(=Cc2ccc3c(ccn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H19ClF3N5O3S/c24-16-3-2-15(17(11-16)23(25,26)27)12-31-6-5-14-9-13(1-4-18(14)31)10-19-20(33)32(22(34)36-19)7-8-35-30-21(28)29/h1-6,9-11H,7-8,12H2,(H4,28,29,30)
• InChIKey: LYTZRVMACCCTOO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 115.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?

The IUPAC name of 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine (CID 76814470) is 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine.

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

The canonical SMILES for 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine is NC(N)=NOCCN1C(=O)SC(=Cc2ccc3c(ccn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

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

The InChIKey is LYTZRVMACCCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3S/c24-16-3-2-15(17(11-16)23(25,26)27)12-31-6-5-14-9-13(1-4-18(14)31)10-19-20(33)32(22(34)36-19)7-8-35-30-21(28)29/h1-6,9-11H,7-8,12H2,(H4,28,29,30).

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

2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine has a molecular weight of 537.95 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine is sourced from PubChem (CID 76814470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).