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

C27H23ClF3N3O5S — CID 58530533

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

methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate (PubChem CID 58530533) has the molecular formula C27H23ClF3N3O5S and a molecular weight of 594.01 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate
• PubChem CID: 58530533
• Molecular Formula: C27H23ClF3N3O5S
• Molecular Weight: 594.01 g/mol
• Exact Mass: 593.10
• IUPAC Name: methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate
• SMILES: COC(=O)C(C1CCOCC1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H23ClF3N3O5S/c1-38-25(36)23(16-6-8-39-9-7-16)34-24(35)22(40-26(34)37)11-15-2-5-21-18(10-15)13-32-33(21)14-17-3-4-19(28)12-20(17)27(29,30)31/h2-5,10-13,16,23H,6-9,14H2,1H3/b22-11-
• InChIKey: OGLNWMWKZXHTEY-JJFYIABZSA-N
• XLogP: 5.76
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.01
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
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 methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate (CID 58530533) is methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate is COC(=O)C(C1CCOCC1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

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

The InChIKey is OGLNWMWKZXHTEY-JJFYIABZSA-N. The full InChI is InChI=1S/C27H23ClF3N3O5S/c1-38-25(36)23(16-6-8-39-9-7-16)34-24(35)22(40-26(34)37)11-15-2-5-21-18(10-15)13-32-33(21)14-17-3-4-19(28)12-20(17)27(29,30)31/h2-5,10-13,16,23H,6-9,14H2,1H3/b22-11-.

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

methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate has a molecular weight of 594.01 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(oxan-4-yl)acetate is sourced from PubChem (CID 58530533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).