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

C25H27BrN2O4S — CID 56727021

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

(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 56727021) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 56727021
• Molecular Formula: C25H27BrN2O4S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.09
• IUPAC Name: (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N)=NC2=O)cc(Br)c1OCCOc1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C25H27BrN2O4S/c1-30-21-14-16(15-22-24(29)28-25(27)33-22)13-20(26)23(21)32-12-11-31-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,13-15,17H,2-6,11-12H2,1H3,(H2,27,28,29)/b22-15+
• InChIKey: FNRRHBFEUGBZQO-PXLXIMEGSA-N
• XLogP: 5.89
• TPSA: 83.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	5.89
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 (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 56727021) is (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N)=NC2=O)cc(Br)c1OCCOc1ccc(C2CCCCC2)cc1.

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

The InChIKey is FNRRHBFEUGBZQO-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-30-21-14-16(15-22-24(29)28-25(27)33-22)13-20(26)23(21)32-12-11-31-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,13-15,17H,2-6,11-12H2,1H3,(H2,27,28,29)/b22-15+.

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

(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 531.47 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 56727021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).