7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C20H16F3N3O2S — CID 3541314

About 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3541314) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• PubChem CID: 3541314
• Molecular Formula: C20H16F3N3O2S
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.09
• IUPAC Name: 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• SMILES: COc1ccc(C=c2sc3n(c2=O)CN(c2cccc(C(F)(F)F)c2)CN=3)cc1
• InChI: InChI=1S/C20H16F3N3O2S/c1-28-16-7-5-13(6-8-16)9-17-18(27)26-12-25(11-24-19(26)29-17)15-4-2-3-14(10-15)20(21,22)23/h2-10H,11-12H2,1H3
• InChIKey: YNBDFFIGSOAMIL-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 46.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The IUPAC name of 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 3541314) is 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The canonical SMILES for 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1ccc(C=c2sc3n(c2=O)CN(c2cccc(C(F)(F)F)c2)CN=3)cc1.

What is the InChIKey of 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The InChIKey is YNBDFFIGSOAMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-28-16-7-5-13(6-8-16)9-17-18(27)26-12-25(11-24-19(26)29-17)15-4-2-3-14(10-15)20(21,22)23/h2-10H,11-12H2,1H3.

What are the key properties of 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 419.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3541314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).