4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

C25H31N3O5S2 — CID 43979879

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43979879) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43979879
• Molecular Formula: C25H31N3O5S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C25H31N3O5S2/c1-16-12-22-23(13-17(16)2)34-25(28(22)10-11-32-5)26-24(29)20-6-8-21(9-7-20)35(30,31)27-14-18(3)33-19(4)15-27/h6-9,12-13,18-19H,10-11,14-15H2,1-5H3/b26-25-
• InChIKey: VMJLMZAQWDMPIB-QPLCGJKRSA-N
• XLogP: 3.51
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (CID 43979879) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is VMJLMZAQWDMPIB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-16-12-22-23(13-17(16)2)34-25(28(22)10-11-32-5)26-24(29)20-6-8-21(9-7-20)35(30,31)27-14-18(3)33-19(4)15-27/h6-9,12-13,18-19H,10-11,14-15H2,1-5H3/b26-25-.

What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 517.67 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43979879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).