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

C21H28N2O3S — CID 27866466

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

(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 27866466) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 27866466
• Molecular Formula: C21H28N2O3S
• Molecular Weight: 388.53 g/mol
• Exact Mass: 388.18
• IUPAC Name: (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: CCCCCOc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1
• InChI: InChI=1S/C21H28N2O3S/c1-4-5-6-11-25-18-9-7-17(8-10-18)12-19-20(24)22-21(27-19)23-13-15(2)26-16(3)14-23/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3/b19-12+/t15-,16+
• InChIKey: YLGIAGJWGFCVSN-GOMUQIMISA-N
• XLogP: 4.34
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.53
LogP ≤ 5	4.34
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 27866466) is (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one is CCCCCOc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1.

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

The InChIKey is YLGIAGJWGFCVSN-GOMUQIMISA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-4-5-6-11-25-18-9-7-17(8-10-18)12-19-20(24)22-21(27-19)23-13-15(2)26-16(3)14-23/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3/b19-12+/t15-,16+.

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

(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 388.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 27866466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).