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

C24H26N2O3S — CID 2896049

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

2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2896049) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 2896049
• Molecular Formula: C24H26N2O3S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.17
• IUPAC Name: 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: NC1=NC(=O)C(=Cc2cccc(OCCOc3ccc(C4CCCCC4)cc3)c2)S1
• InChI: InChI=1S/C24H26N2O3S/c25-24-26-23(27)22(30-24)16-17-5-4-8-21(15-17)29-14-13-28-20-11-9-19(10-12-20)18-6-2-1-3-7-18/h4-5,8-12,15-16,18H,1-3,6-7,13-14H2,(H2,25,26,27)
• InChIKey: RJIGDBBDDYNFLF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 73.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.12
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 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2896049) is 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2cccc(OCCOc3ccc(C4CCCCC4)cc3)c2)S1.

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

The InChIKey is RJIGDBBDDYNFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c25-24-26-23(27)22(30-24)16-17-5-4-8-21(15-17)29-14-13-28-20-11-9-19(10-12-20)18-6-2-1-3-7-18/h4-5,8-12,15-16,18H,1-3,6-7,13-14H2,(H2,25,26,27).

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

2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 422.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2896049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).