4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C25H31N3O6S2 — CID 3291176

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3291176) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3291176
• Molecular Formula: C25H31N3O6S2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc1)n2CCOC
• InChI: InChI=1S/C25H31N3O6S2/c1-5-33-20-8-11-22-23(14-20)35-25(28(22)12-13-32-4)26-24(29)19-6-9-21(10-7-19)36(30,31)27-15-17(2)34-18(3)16-27/h6-11,14,17-18H,5,12-13,15-16H2,1-4H3/b26-25-
• InChIKey: SZVVLYDKIYZVCV-QPLCGJKRSA-N
• XLogP: 3.29
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 3291176) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc1)n2CCOC.

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

The InChIKey is SZVVLYDKIYZVCV-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-5-33-20-8-11-22-23(14-20)35-25(28(22)12-13-32-4)26-24(29)19-6-9-21(10-7-19)36(30,31)27-15-17(2)34-18(3)16-27/h6-11,14,17-18H,5,12-13,15-16H2,1-4H3/b26-25-.

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

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 533.67 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3291176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).