N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide

C23H19FN2O6S2 — CID 166351857

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 166351857) has the molecular formula C23H19FN2O6S2 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 166351857
• Molecular Formula: C23H19FN2O6S2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.07
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: Cc1cc(F)cc2c1S(=O)(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O
• InChI: InChI=1S/C23H19FN2O6S2/c1-14-9-15(24)10-18-22(14)34(29,30)26(23(18)28)13-21(27)25(12-17-3-2-8-33-17)16-4-5-19-20(11-16)32-7-6-31-19/h2-5,8-11H,6-7,12-13H2,1H3
• InChIKey: NSRLMAFBOPTPHB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 166351857) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(F)cc2c1S(=O)(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is NSRLMAFBOPTPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O6S2/c1-14-9-15(24)10-18-22(14)34(29,30)26(23(18)28)13-21(27)25(12-17-3-2-8-33-17)16-4-5-19-20(11-16)32-7-6-31-19/h2-5,8-11H,6-7,12-13H2,1H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 502.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 166351857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).