(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

C17H19BrN2O3S — CID 7348815

About (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 7348815) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• PubChem CID: 7348815
• Molecular Formula: C17H19BrN2O3S
• Molecular Weight: 411.32 g/mol
• Exact Mass: 410.03
• IUPAC Name: (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• SMILES: COc1ccc(Br)cc1/C=C1/SC(N2C[C@@H](C)O[C@@H](C)C2)=NC1=O
• InChI: InChI=1S/C17H19BrN2O3S/c1-10-8-20(9-11(2)23-10)17-19-16(21)15(24-17)7-12-6-13(18)4-5-14(12)22-3/h4-7,10-11H,8-9H2,1-3H3/b15-7+/t10-,11+
• InChIKey: LZWXPMSBQBHKEF-IPUWSDAOSA-N
• XLogP: 3.54
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.32
LogP ≤ 5	3.54
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 (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 7348815) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is COc1ccc(Br)cc1/C=C1/SC(N2C[C@@H](C)O[C@@H](C)C2)=NC1=O.

What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The InChIKey is LZWXPMSBQBHKEF-IPUWSDAOSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-10-8-20(9-11(2)23-10)17-19-16(21)15(24-17)7-12-6-13(18)4-5-14(12)22-3/h4-7,10-11H,8-9H2,1-3H3/b15-7+/t10-,11+.

What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 411.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 7348815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).