6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one

C15H11F3N2O4S — CID 19872498

IUPAC6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)NC(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C15H11F3N2O4S/c1-24-11-6-7-13-12(8-11)19-14(21)20(25(13,22)23)10-4-2-9(3-5-10)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyQYAKWQYFQXZBRM-UHFFFAOYSA-N
MW372.32 g/mol
LogP3.45
Rot. Bonds2

About 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one

6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19872498) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19872498
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)NC(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C15H11F3N2O4S/c1-24-11-6-7-13-12(8-11)19-14(21)20(25(13,22)23)10-4-2-9(3-5-10)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyQYAKWQYFQXZBRM-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one (CID 19872498) is 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one is COc1ccc2c(c1)NC(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O.
What is the InChIKey of 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QYAKWQYFQXZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c1-24-11-6-7-13-12(8-11)19-14(21)20(25(13,22)23)10-4-2-9(3-5-10)15(16,17)18/h2-8H,1H3,(H,19,21).
What are the key properties of 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 372.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19872498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).