[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone

C22H14F3NO3S — CID 46296960

IUPAC[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone
SMILESO=C(C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C22H14F3NO3S/c23-22(24,25)16-9-6-10-17(13-16)26-14-20(21(27)15-7-2-1-3-8-15)30(28,29)19-12-5-4-11-18(19)26/h1-14H
InChIKeyMIYZWLIMIQPWSU-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.36
Rot. Bonds3

About [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone

[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone (PubChem CID 46296960) has the molecular formula C22H14F3NO3S and a molecular weight of 429.42 g/mol. Its IUPAC name is [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone
PubChem CID46296960
Molecular FormulaC22H14F3NO3S
Molecular Weight429.42 g/mol
Exact Mass429.06
IUPAC Name[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone
SMILESO=C(C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C22H14F3NO3S/c23-22(24,25)16-9-6-10-17(13-16)26-14-20(21(27)15-7-2-1-3-8-15)30(28,29)19-12-5-4-11-18(19)26/h1-14H
InChIKeyMIYZWLIMIQPWSU-UHFFFAOYSA-N
XLogP5.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
CID 53094591
4-[3-(trifluoromethyl)phenyl]pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 3043801
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid
CID 4310
(1-phenylpyrazol-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 10757758
[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 50928462
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
CID 161391832
CID 161391832
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
CID 6089642

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone?
The IUPAC name of [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone (CID 46296960) is [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone.
What is the SMILES notation for [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone?
The canonical SMILES for [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone is O=C(C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone?
The InChIKey is MIYZWLIMIQPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3S/c23-22(24,25)16-9-6-10-17(13-16)26-14-20(21(27)15-7-2-1-3-8-15)30(28,29)19-12-5-4-11-18(19)26/h1-14H.
What are the key properties of [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone?
[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone has a molecular weight of 429.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone is sourced from PubChem (CID 46296960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).