1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one

C15H10F3NO3S — CID 12001022

IUPAC1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)11-4-1-9(2-5-11)10-3-6-12-13(7-10)23(21,22)8-14(20)19-12/h1-7H,8H2,(H,19,20)
InChIKeyHPLWJWIUIKIJLD-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.10
Rot. Bonds1

About 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one

1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one (PubChem CID 12001022) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one
PubChem CID12001022
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)11-4-1-9(2-5-11)10-3-6-12-13(7-10)23(21,22)8-14(20)19-12/h1-7H,8H2,(H,19,20)
InChIKeyHPLWJWIUIKIJLD-UHFFFAOYSA-N
XLogP3.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one (CID 12001022) is 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one is O=C1CS(=O)(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.
What is the InChIKey of 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is HPLWJWIUIKIJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c16-15(17,18)11-4-1-9(2-5-11)10-3-6-12-13(7-10)23(21,22)8-14(20)19-12/h1-7H,8H2,(H,19,20).
What are the key properties of 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one?
1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 341.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 12001022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).