1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid

C12H12F3NO3S — CID 65171366

IUPAC1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CC(c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)8-4-2-1-3-7(8)9-5-20(19)6-10(16-9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)
InChIKeyQZOFXJBLXZDMSU-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.55
Rot. Bonds2

About 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid

1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid (PubChem CID 65171366) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid
PubChem CID65171366
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CC(c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)8-4-2-1-3-7(8)9-5-20(19)6-10(16-9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)
InChIKeyQZOFXJBLXZDMSU-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 82974005
5-(1-benzothiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 114911166
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
2-[2-(trifluoromethyl)phenyl]piperidin-4-one
CID 75982795
5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid
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[6-[2-(trifluoromethyl)phenyl]piperidin-2-yl]methanol
CID 117168237
cis-(1S,2S)-1-amino-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 95002534
7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carboxylic acid
CID 83860242
4-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 117198099
4-[[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148433
1-[(4S)-6-phenyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651952
5-(2-hydroxyphenyl)morpholine-3-carboxylic acid
CID 105480267

Frequently Asked Questions

What is the IUPAC name of 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid (CID 65171366) is 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)CC(c2ccccc2C(F)(F)F)N1.
What is the InChIKey of 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid?
The InChIKey is QZOFXJBLXZDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)8-4-2-1-3-7(8)9-5-20(19)6-10(16-9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18).
What are the key properties of 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid?
1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65171366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).