2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

C14H12F3NO4S — CID 51507440

IUPAC2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC(=O)COC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H12F3NO4S/c1-7(19)6-22-12(20)5-11-13(21)18-9-4-8(14(15,16)17)2-3-10(9)23-11/h2-4,11H,5-6H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyONQHGJWBPNNXDN-NSHDSACASA-N
MW347.31 g/mol
LogP2.64
Rot. Bonds4

About 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 51507440) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID51507440
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC(=O)COC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H12F3NO4S/c1-7(19)6-22-12(20)5-11-13(21)18-9-4-8(14(15,16)17)2-3-10(9)23-11/h2-4,11H,5-6H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyONQHGJWBPNNXDN-NSHDSACASA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
1,2-oxazol-5-ylmethyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95581641
1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 94870035
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51673122
[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95613550
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46585005

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (CID 51507440) is 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is CC(=O)COC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is ONQHGJWBPNNXDN-NSHDSACASA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-7(19)6-22-12(20)5-11-13(21)18-9-4-8(14(15,16)17)2-3-10(9)23-11/h2-4,11H,5-6H2,1H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 347.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 51507440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).