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

C21H16ClF3N4O2S — CID 76774444

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one (PubChem CID 76774444) has the molecular formula C21H16ClF3N4O2S and a molecular weight of 480.90 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one
• PubChem CID: 76774444
• Molecular Formula: C21H16ClF3N4O2S
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.06
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one
• SMILES: CON(C)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C21H16ClF3N4O2S/c1-28(31-2)20-27-19(30)18(32-20)8-12-3-6-17-14(7-12)10-26-29(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,11H2,1-2H3
• InChIKey: GHWRQFGETIXODL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[methoxy(methyl)amino]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one (CID 76774444) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one is CON(C)C1=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-[methoxy(methyl)amino]-1,3-thiazol-4-one?

The InChIKey is GHWRQFGETIXODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2S/c1-28(31-2)20-27-19(30)18(32-20)8-12-3-6-17-14(7-12)10-26-29(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,11H2,1-2H3.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methoxy(methyl)amino]-1,3-thiazol-4-one has a molecular weight of 480.90 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-[methoxy(methyl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 76774444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).