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

C21H22N2O4S — CID 2895685

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

2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895685) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 2895685
• Molecular Formula: C21H22N2O4S
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.13
• IUPAC Name: 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1cccc(OCCOCCOc2ccccc2C=C2SC(N)=NC2=O)c1
• InChI: InChI=1S/C21H22N2O4S/c1-15-5-4-7-17(13-15)26-11-9-25-10-12-27-18-8-3-2-6-16(18)14-19-20(24)23-21(22)28-19/h2-8,13-14H,9-12H2,1H3,(H2,22,23,24)
• InChIKey: KOANSVHXJXTTCP-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 83.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2895685) is 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1cccc(OCCOCCOc2ccccc2C=C2SC(N)=NC2=O)c1.

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

The InChIKey is KOANSVHXJXTTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-5-4-7-17(13-15)26-11-9-25-10-12-27-18-8-3-2-6-16(18)14-19-20(24)23-21(22)28-19/h2-8,13-14H,9-12H2,1H3,(H2,22,23,24).

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

2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 398.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).