(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C21H22N2O3S — CID 7303722

About (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 7303722) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 7303722
• Molecular Formula: C21H22N2O3S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.14
• IUPAC Name: (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: CCc1cc(C)cc(OCCOc2cccc(/C=C3/SC(N)=NC3=O)c2)c1
• InChI: InChI=1S/C21H22N2O3S/c1-3-15-9-14(2)10-18(11-15)26-8-7-25-17-6-4-5-16(12-17)13-19-20(24)23-21(22)27-19/h4-6,9-13H,3,7-8H2,1-2H3,(H2,22,23,24)/b19-13+
• InChIKey: AWXSZRQXIDHTRM-CPNJWEJPSA-N
• XLogP: 3.94
• TPSA: 73.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
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-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 7303722) is (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is CCc1cc(C)cc(OCCOc2cccc(/C=C3/SC(N)=NC3=O)c2)c1.

What is the InChIKey of (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is AWXSZRQXIDHTRM-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-15-9-14(2)10-18(11-15)26-8-7-25-17-6-4-5-16(12-17)13-19-20(24)23-21(22)27-19/h4-6,9-13H,3,7-8H2,1-2H3,(H2,22,23,24)/b19-13+.

What are the key properties of (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 382.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7303722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).