4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine

C21H18ClN3O3S — CID 6182938

About 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine

4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine (PubChem CID 6182938) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine
• PubChem CID: 6182938
• Molecular Formula: C21H18ClN3O3S
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.08
• IUPAC Name: 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine
• SMILES: O=[N+]([O-])c1cc(/C=C/c2nc(-c3ccc(Cl)cc3)cs2)ccc1N1CCOCC1
• InChI: InChI=1S/C21H18ClN3O3S/c22-17-5-3-16(4-6-17)18-14-29-21(23-18)8-2-15-1-7-19(20(13-15)25(26)27)24-9-11-28-12-10-24/h1-8,13-14H,9-12H2/b8-2+
• InChIKey: CMLLOPFNTHJPNO-KRXBUXKQSA-N
• XLogP: 5.38
• TPSA: 68.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine?

The IUPAC name of 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine (CID 6182938) is 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine.

What is the SMILES notation for 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine?

The canonical SMILES for 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine is O=[N+]([O-])c1cc(/C=C/c2nc(-c3ccc(Cl)cc3)cs2)ccc1N1CCOCC1.

What is the InChIKey of 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine?

The InChIKey is CMLLOPFNTHJPNO-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-17-5-3-16(4-6-17)18-14-29-21(23-18)8-2-15-1-7-19(20(13-15)25(26)27)24-9-11-28-12-10-24/h1-8,13-14H,9-12H2/b8-2+.

What are the key properties of 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine?

4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine has a molecular weight of 427.91 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 6182938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).