3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one

C26H17F3N2O5S — CID 19364269

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one (PubChem CID 19364269) has the molecular formula C26H17F3N2O5S and a molecular weight of 526.49 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one
• PubChem CID: 19364269
• Molecular Formula: C26H17F3N2O5S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.08
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one
• SMILES: O=C1OC(O)(c2ccc3c(c2)OCCO3)C(Cc2ccc(C(F)(F)F)cc2)=C1c1ccc2nsnc2c1
• InChI: InChI=1S/C26H17F3N2O5S/c27-26(28,29)16-4-1-14(2-5-16)11-18-23(15-3-7-19-20(12-15)31-37-30-19)24(32)36-25(18,33)17-6-8-21-22(13-17)35-10-9-34-21/h1-8,12-13,33H,9-11H2
• InChIKey: ADPKQOIUWQTJQT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one (CID 19364269) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one is O=C1OC(O)(c2ccc3c(c2)OCCO3)C(Cc2ccc(C(F)(F)F)cc2)=C1c1ccc2nsnc2c1.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one?

The InChIKey is ADPKQOIUWQTJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O5S/c27-26(28,29)16-4-1-14(2-5-16)11-18-23(15-3-7-19-20(12-15)31-37-30-19)24(32)36-25(18,33)17-6-8-21-22(13-17)35-10-9-34-21/h1-8,12-13,33H,9-11H2.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one?

3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one has a molecular weight of 526.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one is sourced from PubChem (CID 19364269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).