4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide

C24H28FN3O5S2 — CID 41187871

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41187871) has the molecular formula C24H28FN3O5S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 41187871
• Molecular Formula: C24H28FN3O5S2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.15
• IUPAC Name: 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)ccc21
• InChI: InChI=1S/C24H28FN3O5S2/c1-4-32-12-11-28-21-10-7-19(25)13-22(21)34-24(28)26-23(29)18-5-8-20(9-6-18)35(30,31)27-14-16(2)33-17(3)15-27/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3/b26-24-/t16-,17-/m1/s1
• InChIKey: PQBZPGIZROKTKC-OONGNWCQSA-N
• XLogP: 3.42
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide (CID 41187871) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)ccc21.

What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is PQBZPGIZROKTKC-OONGNWCQSA-N. The full InChI is InChI=1S/C24H28FN3O5S2/c1-4-32-12-11-28-21-10-7-19(25)13-22(21)34-24(28)26-23(29)18-5-8-20(9-6-18)35(30,31)27-14-16(2)33-17(3)15-27/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3/b26-24-/t16-,17-/m1/s1.

What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 521.64 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41187871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).