2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide

C22H16ClF3N4O5S2 — CID 58530589

About 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide

2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide (PubChem CID 58530589) has the molecular formula C22H16ClF3N4O5S2 and a molecular weight of 572.97 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide
• PubChem CID: 58530589
• Molecular Formula: C22H16ClF3N4O5S2
• Molecular Weight: 572.97 g/mol
• Exact Mass: 572.02
• IUPAC Name: 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide
• SMILES: CS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C22H16ClF3N4O5S2/c1-37(34,35)28-19(31)11-29-20(32)18(36-21(29)33)7-12-2-5-17-14(6-12)9-27-30(17)10-13-3-4-15(23)8-16(13)22(24,25)26/h2-9H,10-11H2,1H3,(H,28,31)/b18-7-
• InChIKey: SFOYPPNNXKWZGN-WSVATBPTSA-N
• XLogP: 3.87
• TPSA: 118.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.97
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

The IUPAC name of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide (CID 58530589) is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

The InChIKey is SFOYPPNNXKWZGN-WSVATBPTSA-N. The full InChI is InChI=1S/C22H16ClF3N4O5S2/c1-37(34,35)28-19(31)11-29-20(32)18(36-21(29)33)7-12-2-5-17-14(6-12)9-27-30(17)10-13-3-4-15(23)8-16(13)22(24,25)26/h2-9H,10-11H2,1H3,(H,28,31)/b18-7-.

What are the key properties of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide has a molecular weight of 572.97 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 58530589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).