7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one

C15H11F3N2OS — CID 86342435

IUPAC7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)9-2-1-3-10(6-9)19-11-4-5-12-13(7-11)22-8-14(21)20-12/h1-7,19H,8H2,(H,20,21)
InChIKeyZVRAARQTTFEQRR-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.49
Rot. Bonds2

About 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one

7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one (PubChem CID 86342435) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one
PubChem CID86342435
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)9-2-1-3-10(6-9)19-11-4-5-12-13(7-11)22-8-14(21)20-12/h1-7,19H,8H2,(H,20,21)
InChIKeyZVRAARQTTFEQRR-UHFFFAOYSA-N
XLogP4.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethyl)-10H-phenothiazine
CID 7082
2-phenyl-4H-1,4-benzothiazin-3-one
CID 234768
6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
CID 86342396
N-(2-cyanophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2876418
N1-phenyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide
CID 2822283
2-benzylidene-4H-1,4-benzothiazin-3-one
CID 318515
2-Benzylidene-2H-1,4-benzothiazin-3(4H)-one
CID 1715032
6-(Trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2737092
N-benzyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2873842
Phenothiazine, 4-(trifluoromethyl)-
CID 120213
2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-YL)-N-(2-(tri-F-ME)phenyl)acetamide
CID 2852355
2-(3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)-N-(4-(piperidin-1-yl)phenyl)acetamide
CID 2878679

Frequently Asked Questions

What is the IUPAC name of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one (CID 86342435) is 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1.
What is the InChIKey of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZVRAARQTTFEQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)9-2-1-3-10(6-9)19-11-4-5-12-13(7-11)22-8-14(21)20-12/h1-7,19H,8H2,(H,20,21).
What are the key properties of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one?
7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one has a molecular weight of 324.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 86342435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).