1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

C15H11F3N2O4S — CID 94870035

IUPAC1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1ccno1
InChIInChI=1S/C15H11F3N2O4S/c16-15(17,18)8-1-2-11-10(5-8)20-14(22)12(25-11)6-13(21)23-7-9-3-4-19-24-9/h1-5,12H,6-7H2,(H,20,22)/t12-/m1/s1
InChIKeyVPBOCHHPZOOTNO-GFCCVEGCSA-N
MW372.32 g/mol
LogP3.24
Rot. Bonds4

About 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 94870035) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID94870035
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1ccno1
InChIInChI=1S/C15H11F3N2O4S/c16-15(17,18)8-1-2-11-10(5-8)20-14(22)12(25-11)6-13(21)23-7-9-3-4-19-24-9/h1-5,12H,6-7H2,(H,20,22)/t12-/m1/s1
InChIKeyVPBOCHHPZOOTNO-GFCCVEGCSA-N
XLogP3.24
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

1,2-oxazol-5-ylmethyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95581641
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
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
[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95613550
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 42590424
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-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (CID 94870035) is 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1ccno1.
What is the InChIKey of 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is VPBOCHHPZOOTNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c16-15(17,18)8-1-2-11-10(5-8)20-14(22)12(25-11)6-13(21)23-7-9-3-4-19-24-9/h1-5,12H,6-7H2,(H,20,22)/t12-/m1/s1.
What are the key properties of 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 372.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 94870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).