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

C25H19ClF3N3O4S — CID 58530466

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

methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate (PubChem CID 58530466) has the molecular formula C25H19ClF3N3O4S and a molecular weight of 549.96 g/mol. Its IUPAC name is methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate
• PubChem CID: 58530466
• Molecular Formula: C25H19ClF3N3O4S
• Molecular Weight: 549.96 g/mol
• Exact Mass: 549.07
• IUPAC Name: methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCC1
• InChI: InChI=1S/C25H19ClF3N3O4S/c1-36-22(34)24(7-2-8-24)32-21(33)20(37-23(32)35)10-14-3-6-19-16(9-14)12-30-31(19)13-15-4-5-17(26)11-18(15)25(27,28)29/h3-6,9-12H,2,7-8,13H2,1H3/b20-10-
• InChIKey: NTEOROJQFCUWCM-JMIUGGIZSA-N
• XLogP: 5.89
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.96
LogP ≤ 5	5.89
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 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate (CID 58530466) is methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate.

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

The canonical SMILES for methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate is COC(=O)C1(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCC1.

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

The InChIKey is NTEOROJQFCUWCM-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H19ClF3N3O4S/c1-36-22(34)24(7-2-8-24)32-21(33)20(37-23(32)35)10-14-3-6-19-16(9-14)12-30-31(19)13-15-4-5-17(26)11-18(15)25(27,28)29/h3-6,9-12H,2,7-8,13H2,1H3/b20-10-.

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

methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate has a molecular weight of 549.96 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 58530466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).