2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine

C23H20F6N6O3S — CID 88874423

About 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine

2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine (PubChem CID 88874423) has the molecular formula C23H20F6N6O3S and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine.

Molecular Properties

• Compound Name: 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
• PubChem CID: 88874423
• Molecular Formula: C23H20F6N6O3S
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.12
• IUPAC Name: 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
• SMILES: [H]/N=C/c1cc(/C=C2\SC(=O)N(CCON=C(N)N)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H20F6N6O3S/c24-22(25,26)15-3-2-13(16(9-15)23(27,28)29)11-33-17-4-1-12(7-14(17)10-30)8-18-19(36)35(21(37)39-18)5-6-38-34-20(31)32/h1-4,7-10,30,33H,5-6,11H2,(H4,31,32,34)/b18-8-,30-10+
• InChIKey: YSHQPFFSPRVKIK-DNMQOBRZSA-N
• XLogP: 4.58
• TPSA: 146.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?

The IUPAC name of 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine (CID 88874423) is 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine.

What is the SMILES notation for 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?

The canonical SMILES for 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine is [H]/N=C/c1cc(/C=C2\SC(=O)N(CCON=C(N)N)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?

The InChIKey is YSHQPFFSPRVKIK-DNMQOBRZSA-N. The full InChI is InChI=1S/C23H20F6N6O3S/c24-22(25,26)15-3-2-13(16(9-15)23(27,28)29)11-33-17-4-1-12(7-14(17)10-30)8-18-19(36)35(21(37)39-18)5-6-38-34-20(31)32/h1-4,7-10,30,33H,5-6,11H2,(H4,31,32,34)/b18-8-,30-10+.

What are the key properties of 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?

2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine has a molecular weight of 574.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine is sourced from PubChem (CID 88874423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).