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

C24H17ClF3N3O4S — CID 86659701

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

methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate (PubChem CID 86659701) has the molecular formula C24H17ClF3N3O4S and a molecular weight of 535.93 g/mol. Its IUPAC name is methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate
• PubChem CID: 86659701
• Molecular Formula: C24H17ClF3N3O4S
• Molecular Weight: 535.93 g/mol
• Exact Mass: 535.06
• IUPAC Name: methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate
• SMILES: COC(=O)/C=C/CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C24H17ClF3N3O4S/c1-35-21(32)3-2-8-30-22(33)20(36-23(30)34)10-14-4-7-19-16(9-14)12-29-31(19)13-15-5-6-17(25)11-18(15)24(26,27)28/h2-7,9-12H,8,13H2,1H3/b3-2+,20-10-
• InChIKey: VJHRCOKCKQZUID-ZVDCDIQKSA-N
• XLogP: 5.52
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.93
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
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 methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate?

The IUPAC name of methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate (CID 86659701) is methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate.

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

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

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

The InChIKey is VJHRCOKCKQZUID-ZVDCDIQKSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4S/c1-35-21(32)3-2-8-30-22(33)20(36-23(30)34)10-14-4-7-19-16(9-14)12-29-31(19)13-15-5-6-17(25)11-18(15)24(26,27)28/h2-7,9-12H,8,13H2,1H3/b3-2+,20-10-.

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

methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate has a molecular weight of 535.93 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoate is sourced from PubChem (CID 86659701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).