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

C26H21ClF3N3O4S — CID 58530426

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

1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 58530426) has the molecular formula C26H21ClF3N3O4S and a molecular weight of 563.99 g/mol. Its IUPAC name is 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 58530426
• Molecular Formula: C26H21ClF3N3O4S
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.09
• IUPAC Name: 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1(C(=O)O)CCCCC1
• InChI: InChI=1S/C26H21ClF3N3O4S/c27-18-6-5-16(19(12-18)26(28,29)30)14-32-20-7-4-15(10-17(20)13-31-32)11-21-22(34)33(24(37)38-21)25(23(35)36)8-2-1-3-9-25/h4-7,10-13H,1-3,8-9,14H2,(H,35,36)/b21-11-
• InChIKey: XTJOCXXOSMAHAF-NHDPSOOVSA-N
• XLogP: 6.58
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 58530426) is 1-[(5Z)-5-[[1-[[4-chloro-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 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1(C(=O)O)CCCCC1.

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

The InChIKey is XTJOCXXOSMAHAF-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4S/c27-18-6-5-16(19(12-18)26(28,29)30)14-32-20-7-4-15(10-17(20)13-31-32)11-21-22(34)33(24(37)38-21)25(23(35)36)8-2-1-3-9-25/h4-7,10-13H,1-3,8-9,14H2,(H,35,36)/b21-11-.

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

1-[(5Z)-5-[[1-[[4-chloro-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 563.99 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-5-[[1-[[4-chloro-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 58530426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).