N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide

C24H28N2O6S2 — CID 155411713

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide (PubChem CID 155411713) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide
• PubChem CID: 155411713
• Molecular Formula: C24H28N2O6S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide
• SMILES: CCS(=O)c1ccc(C(OC2CCOCC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
• InChI: InChI=1S/C24H28N2O6S2/c1-4-34(28)17-7-5-15(6-8-17)22(32-16-9-11-31-12-10-16)23(27)26-24-25-18-13-19(29-2)20(30-3)14-21(18)33-24/h5-8,13-14,16,22H,4,9-12H2,1-3H3,(H,25,26,27)
• InChIKey: YQAQPIWZIJOUGX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide (CID 155411713) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide is CCS(=O)c1ccc(C(OC2CCOCC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide?

The InChIKey is YQAQPIWZIJOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-4-34(28)17-7-5-15(6-8-17)22(32-16-9-11-31-12-10-16)23(27)26-24-25-18-13-19(29-2)20(30-3)14-21(18)33-24/h5-8,13-14,16,22H,4,9-12H2,1-3H3,(H,25,26,27).

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide has a molecular weight of 504.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide is sourced from PubChem (CID 155411713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).