[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H16FNO4S — CID 40793791

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO4S/c1-10(17(22)12-3-6-14(20)7-4-12)25-19(24)13-5-8-16-15(9-13)21-18(23)11(2)26-16/h3-11H,1-2H3,(H,21,23)/t10-,11+/m0/s1
InChIKeyMOYFPTGKNYPHHC-WDEREUQCSA-N
MW373.41 g/mol
LogP3.69
Rot. Bonds4

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 40793791) has the molecular formula C19H16FNO4S and a molecular weight of 373.41 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID40793791
Molecular FormulaC19H16FNO4S
Molecular Weight373.41 g/mol
Exact Mass373.08
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO4S/c1-10(17(22)12-3-6-14(20)7-4-12)25-19(24)13-5-8-16-15(9-13)21-18(23)11(2)26-16/h3-11H,1-2H3,(H,21,23)/t10-,11+/m0/s1
InChIKeyMOYFPTGKNYPHHC-WDEREUQCSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793774
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793797
(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 7779890
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid
CID 125149794
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16567114
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
CID 116830131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 40793791) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is MOYFPTGKNYPHHC-WDEREUQCSA-N. The full InChI is InChI=1S/C19H16FNO4S/c1-10(17(22)12-3-6-14(20)7-4-12)25-19(24)13-5-8-16-15(9-13)21-18(23)11(2)26-16/h3-11H,1-2H3,(H,21,23)/t10-,11+/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 40793791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).