1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one

C18H12F3N3O4S — CID 155944869

IUPAC1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1Cc1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3N3O4S/c19-18(20,21)12-7-5-11(6-8-12)16-22-13(10-28-16)9-24-17(25)23-14-3-1-2-4-15(14)29(24,26)27/h1-8,10H,9H2,(H,23,25)
InChIKeyULGSDRSBZXVBQD-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.10
Rot. Bonds3

About 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one

1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 155944869) has the molecular formula C18H12F3N3O4S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID155944869
Molecular FormulaC18H12F3N3O4S
Molecular Weight423.37 g/mol
Exact Mass423.05
IUPAC Name1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1Cc1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3N3O4S/c19-18(20,21)12-7-5-11(6-8-12)16-22-13(10-28-16)9-24-17(25)23-14-3-1-2-4-15(14)29(24,26)27/h1-8,10H,9H2,(H,23,25)
InChIKeyULGSDRSBZXVBQD-UHFFFAOYSA-N
XLogP4.10
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one (CID 155944869) is 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccccc2S(=O)(=O)N1Cc1coc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ULGSDRSBZXVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4S/c19-18(20,21)12-7-5-11(6-8-12)16-22-13(10-28-16)9-24-17(25)23-14-3-1-2-4-15(14)29(24,26)27/h1-8,10H,9H2,(H,23,25).
What are the key properties of 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 423.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 155944869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).