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

C23H18F6N4O3S — CID 88874218

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

2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 88874218) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 88874218
• Molecular Formula: C23H18F6N4O3S
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: [H]/N=C/c1cc(/C=C2\SC(=O)N(CC(N)=O)C2=O)ccc1N(C)Cc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H18F6N4O3S/c1-32(10-13-3-4-15(22(24,25)26)8-16(13)23(27,28)29)17-5-2-12(6-14(17)9-30)7-18-20(35)33(11-19(31)34)21(36)37-18/h2-9,30H,10-11H2,1H3,(H2,31,34)/b18-7-,30-9+
• InChIKey: WNTFQEZCWXZHAQ-BBLLYNHZSA-N
• XLogP: 4.88
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 88874218) is 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is [H]/N=C/c1cc(/C=C2\SC(=O)N(CC(N)=O)C2=O)ccc1N(C)Cc1ccc(C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is WNTFQEZCWXZHAQ-BBLLYNHZSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c1-32(10-13-3-4-15(22(24,25)26)8-16(13)23(27,28)29)17-5-2-12(6-14(17)9-30)7-18-20(35)33(11-19(31)34)21(36)37-18/h2-9,30H,10-11H2,1H3,(H2,31,34)/b18-7-,30-9+.

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

2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 544.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 88874218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).