N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C26H27N3O5S2 — CID 18812872

About N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 18812872) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 18812872
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2Cc2ccco2)cc1
• InChI: InChI=1S/C26H27N3O5S2/c1-2-33-22-9-7-21(8-10-22)27-26-29(18-23-4-3-15-34-23)25(19-35-26)20-5-11-24(12-6-20)36(30,31)28-13-16-32-17-14-28/h3-12,15,19H,2,13-14,16-18H2,1H3/b27-26-
• InChIKey: BHXBSQGYHKNXNS-RQZHXJHFSA-N
• XLogP: 4.51
• TPSA: 86.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 18812872) is N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2Cc2ccco2)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is BHXBSQGYHKNXNS-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-2-33-22-9-7-21(8-10-22)27-26-29(18-23-4-3-15-34-23)25(19-35-26)20-5-11-24(12-6-20)36(30,31)28-13-16-32-17-14-28/h3-12,15,19H,2,13-14,16-18H2,1H3/b27-26-.

What are the key properties of N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 525.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).