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

C26H20Cl2F3N3O4S — CID 58530509

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

4-[(5Z)-5-[[3-chloro-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 58530509) has the molecular formula C26H20Cl2F3N3O4S and a molecular weight of 598.43 g/mol. Its IUPAC name is 4-[(5Z)-5-[[3-chloro-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: 4-[(5Z)-5-[[3-chloro-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: 58530509
• Molecular Formula: C26H20Cl2F3N3O4S
• Molecular Weight: 598.43 g/mol
• Exact Mass: 597.05
• IUPAC Name: 4-[(5Z)-5-[[3-chloro-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=C(O)C1CCC(N2C(=O)S/C(=C\c3ccc4c(c3)c(Cl)nn4Cc3ccc(Cl)cc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C26H20Cl2F3N3O4S/c27-16-5-2-15(19(11-16)26(29,30)31)12-33-20-8-1-13(9-18(20)22(28)32-33)10-21-23(35)34(25(38)39-21)17-6-3-14(4-7-17)24(36)37/h1-2,5,8-11,14,17H,3-4,6-7,12H2,(H,36,37)/b21-10-
• InChIKey: NPIWFFQEEUJLKG-FBHDLOMBSA-N
• XLogP: 7.09
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	7.09
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 4-[(5Z)-5-[[3-chloro-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 4-[(5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 58530509) is 4-[(5Z)-5-[[3-chloro-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 4-[(5Z)-5-[[3-chloro-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 4-[(5Z)-5-[[3-chloro-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=C(O)C1CCC(N2C(=O)S/C(=C\c3ccc4c(c3)c(Cl)nn4Cc3ccc(Cl)cc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 4-[(5Z)-5-[[3-chloro-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 NPIWFFQEEUJLKG-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O4S/c27-16-5-2-15(19(11-16)26(29,30)31)12-33-20-8-1-13(9-18(20)22(28)32-33)10-21-23(35)34(25(38)39-21)17-6-3-14(4-7-17)24(36)37/h1-2,5,8-11,14,17H,3-4,6-7,12H2,(H,36,37)/b21-10-.

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

4-[(5Z)-5-[[3-chloro-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 598.43 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[3-chloro-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 58530509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).