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

C15H14F3NO5S2 — CID 95613550

IUPAC[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H14F3NO5S2/c16-15(17,18)8-1-2-11-10(5-8)19-14(21)12(25-11)6-13(20)24-9-3-4-26(22,23)7-9/h1-2,5,9,12H,3-4,6-7H2,(H,19,21)/t9-,12+/m1/s1
InChIKeyPBNAHGDRRJDYNO-SKDRFNHKSA-N
MW409.41 g/mol
LogP2.24
Rot. Bonds3

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

[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 95613550) has the molecular formula C15H14F3NO5S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID95613550
Molecular FormulaC15H14F3NO5S2
Molecular Weight409.41 g/mol
Exact Mass409.03
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H14F3NO5S2/c16-15(17,18)8-1-2-11-10(5-8)19-14(21)12(25-11)6-13(20)24-9-3-4-26(22,23)7-9/h1-2,5,9,12H,3-4,6-7H2,(H,19,21)/t9-,12+/m1/s1
InChIKeyPBNAHGDRRJDYNO-SKDRFNHKSA-N
XLogP2.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 42927124
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51673122
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
2-[2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 154836960
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
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
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-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (CID 95613550) is [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is PBNAHGDRRJDYNO-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H14F3NO5S2/c16-15(17,18)8-1-2-11-10(5-8)19-14(21)12(25-11)6-13(20)24-9-3-4-26(22,23)7-9/h1-2,5,9,12H,3-4,6-7H2,(H,19,21)/t9-,12+/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 409.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 95613550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).