(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione

C26H24ClF3N4O2S — CID 58530560

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58530560) has the molecular formula C26H24ClF3N4O2S and a molecular weight of 549.02 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530560
• Molecular Formula: C26H24ClF3N4O2S
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.13
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(C)C1(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCC1
• InChI: InChI=1S/C26H24ClF3N4O2S/c1-32(2)25(8-3-9-25)15-33-23(35)22(37-24(33)36)11-16-4-7-21-18(10-16)13-31-34(21)14-17-5-6-19(27)12-20(17)26(28,29)30/h4-7,10-13H,3,8-9,14-15H2,1-2H3/b22-11-
• InChIKey: DQCUYNAGDAKDLM-JJFYIABZSA-N
• XLogP: 6.28
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione (CID 58530560) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione is CN(C)C1(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCC1.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DQCUYNAGDAKDLM-JJFYIABZSA-N. The full InChI is InChI=1S/C26H24ClF3N4O2S/c1-32(2)25(8-3-9-25)15-33-23(35)22(37-24(33)36)11-16-4-7-21-18(10-16)13-31-34(21)14-17-5-6-19(27)12-20(17)26(28,29)30/h4-7,10-13H,3,8-9,14-15H2,1-2H3/b22-11-.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 549.02 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(dimethylamino)cyclobutyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).