4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

C27H24F3N3O5S — CID 58530759

About 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 58530759) has the molecular formula C27H24F3N3O5S and a molecular weight of 559.57 g/mol. Its IUPAC name is 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 58530759
• Molecular Formula: C27H24F3N3O5S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.14
• IUPAC Name: 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(C5CCC(C(=O)O)CC5)C4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F3N3O5S/c1-38-20-8-5-17(21(12-20)27(28,29)30)14-32-22-9-2-15(10-18(22)13-31-32)11-23-24(34)33(26(37)39-23)19-6-3-16(4-7-19)25(35)36/h2,5,8-13,16,19H,3-4,6-7,14H2,1H3,(H,35,36)/b23-11-
• InChIKey: JBAHZIVLNSWMTO-KSEXSDGBSA-N
• XLogP: 5.79
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	5.79
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 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 58530759) is 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(C5CCC(C(=O)O)CC5)C4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is JBAHZIVLNSWMTO-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H24F3N3O5S/c1-38-20-8-5-17(21(12-20)27(28,29)30)14-32-22-9-2-15(10-18(22)13-31-32)11-23-24(34)33(26(37)39-23)19-6-3-16(4-7-19)25(35)36/h2,5,8-13,16,19H,3-4,6-7,14H2,1H3,(H,35,36)/b23-11-.

What are the key properties of 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 559.57 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58530759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).