5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one

C21H15ClF3N3OS2 — CID 67240123

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one (PubChem CID 67240123) has the molecular formula C21H15ClF3N3OS2 and a molecular weight of 481.95 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
• PubChem CID: 67240123
• Molecular Formula: C21H15ClF3N3OS2
• Molecular Weight: 481.95 g/mol
• Exact Mass: 481.03
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
• SMILES: CCSC1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C21H15ClF3N3OS2/c1-2-30-20-27-19(29)18(31-20)8-12-3-6-17-14(7-12)10-26-28(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,2,11H2,1H3
• InChIKey: QSPZDGDOCAZMDI-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 47.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.95
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one (CID 67240123) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one is CCSC1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?

The InChIKey is QSPZDGDOCAZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3OS2/c1-2-30-20-27-19(29)18(31-20)8-12-3-6-17-14(7-12)10-26-28(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,2,11H2,1H3.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one has a molecular weight of 481.95 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 67240123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).