2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid

C11H8F3NO3S — CID 7131971

IUPAC2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)5-1-2-7-6(3-5)15-10(18)8(19-7)4-9(16)17/h1-3,8H,4H2,(H,15,18)(H,16,17)/t8-/m1/s1
InChIKeyWLSHAYCWYFPCFQ-MRVPVSSYSA-N
MW291.25 g/mol
LogP2.59
Rot. Bonds2

About 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid

2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 7131971) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
PubChem CID7131971
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)5-1-2-7-6(3-5)15-10(18)8(19-7)4-9(16)17/h1-3,8H,4H2,(H,15,18)(H,16,17)/t8-/m1/s1
InChIKeyWLSHAYCWYFPCFQ-MRVPVSSYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1177891
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
(2S)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25360312

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid (CID 7131971) is 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid is O=C(O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is WLSHAYCWYFPCFQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)5-1-2-7-6(3-5)15-10(18)8(19-7)4-9(16)17/h1-3,8H,4H2,(H,15,18)(H,16,17)/t8-/m1/s1.
What are the key properties of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid?
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 291.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 7131971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).