4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C24H27N3O5S2 — CID 27604137

About 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 27604137) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 27604137
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)sc2cccc(OC)c21
• InChI: InChI=1S/C24H27N3O5S2/c1-5-13-27-22-20(31-4)7-6-8-21(22)33-24(27)25-23(28)18-9-11-19(12-10-18)34(29,30)26-14-16(2)32-17(3)15-26/h5-12,16-17H,1,13-15H2,2-4H3/b25-24-/t16-,17+
• InChIKey: DJMJDTACQWOMRA-JBKGGCNYSA-N
• XLogP: 3.44
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 27604137) is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)sc2cccc(OC)c21.

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

The InChIKey is DJMJDTACQWOMRA-JBKGGCNYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-5-13-27-22-20(31-4)7-6-8-21(22)33-24(27)25-23(28)18-9-11-19(12-10-18)34(29,30)26-14-16(2)32-17(3)15-26/h5-12,16-17H,1,13-15H2,2-4H3/b25-24-/t16-,17+.

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

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 27604137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).