4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine

C27H34N4O4S2 — CID 4233270

About 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine

4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 4233270) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
• PubChem CID: 4233270
• Molecular Formula: C27H34N4O4S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
• SMILES: CC1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)CC(C)O1
• InChI: InChI=1S/C27H34N4O4S2/c1-21-18-30(19-22(2)35-21)37(32,33)25-10-6-7-23(17-25)26-20-36-27(28-24-8-4-3-5-9-24)31(26)12-11-29-13-15-34-16-14-29/h3-10,17,20-22H,11-16,18-19H2,1-2H3/b28-27-
• InChIKey: QWGVQHIMRFGPTJ-DQSJHHFOSA-N
• XLogP: 3.58
• TPSA: 76.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	3.58
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 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

The IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine (CID 4233270) is 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

The canonical SMILES for 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine is CC1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)CC(C)O1.

What is the InChIKey of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

The InChIKey is QWGVQHIMRFGPTJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-21-18-30(19-22(2)35-21)37(32,33)25-10-6-7-23(17-25)26-20-36-27(28-24-8-4-3-5-9-24)31(26)12-11-29-13-15-34-16-14-29/h3-10,17,20-22H,11-16,18-19H2,1-2H3/b28-27-.

What are the key properties of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 542.73 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4233270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).