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

C23H20ClF3N4O4S2 — CID 88874219

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

N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide (PubChem CID 88874219) has the molecular formula C23H20ClF3N4O4S2 and a molecular weight of 573.02 g/mol. Its IUPAC name is N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide
• PubChem CID: 88874219
• Molecular Formula: C23H20ClF3N4O4S2
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.06
• IUPAC Name: N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide
• SMILES: C[C@@H](CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O)NS(C)(=O)=O
• InChI: InChI=1S/C23H20ClF3N4O4S2/c1-13(29-37(2,34)35)11-30-21(32)20(36-22(30)33)8-14-3-6-19-16(7-14)10-28-31(19)12-15-4-5-17(24)9-18(15)23(25,26)27/h3-10,13,29H,11-12H2,1-2H3/b20-8-/t13-/m0/s1
• InChIKey: YBYMXEXSDHBERA-QFUZRPNGSA-N
• XLogP: 4.73
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide (CID 88874219) is N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide.

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

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

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

The InChIKey is YBYMXEXSDHBERA-QFUZRPNGSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S2/c1-13(29-37(2,34)35)11-30-21(32)20(36-22(30)33)8-14-3-6-19-16(7-14)10-28-31(19)12-15-4-5-17(24)9-18(15)23(25,26)27/h3-10,13,29H,11-12H2,1-2H3/b20-8-/t13-/m0/s1.

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

N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide has a molecular weight of 573.02 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 88874219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).