(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

C21H19F3N2O3S — CID 6581579

About (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 6581579) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 6581579
• Molecular Formula: C21H19F3N2O3S
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.11
• IUPAC Name: (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)C[C@H](C)O1
• InChI: InChI=1S/C21H19F3N2O3S/c1-12-10-26(11-13(2)28-12)20-25-19(27)18(30-20)9-16-6-7-17(29-16)14-4-3-5-15(8-14)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3/b18-9-/t12-,13-/m0/s1
• InChIKey: UXLCMHBQTNGESC-VDYCAFGDSA-N
• XLogP: 5.04
• TPSA: 55.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	5.04
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 (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 6581579) is (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)C[C@H](C)O1.

What is the InChIKey of (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is UXLCMHBQTNGESC-VDYCAFGDSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-12-10-26(11-13(2)28-12)20-25-19(27)18(30-20)9-16-6-7-17(29-16)14-4-3-5-15(8-14)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3/b18-9-/t12-,13-/m0/s1.

What are the key properties of (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 436.46 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6581579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).