phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H15NO4S — CID 42977549

IUPACphenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1Sc2ccc(C(=O)OCC(=O)c3ccccc3)cc2NC1=O
InChIInChI=1S/C18H15NO4S/c1-11-17(21)19-14-9-13(7-8-16(14)24-11)18(22)23-10-15(20)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyFYUYVIKSFZDNKR-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.16
Rot. Bonds4

About phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 42977549) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namephenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID42977549
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Namephenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1Sc2ccc(C(=O)OCC(=O)c3ccccc3)cc2NC1=O
InChIInChI=1S/C18H15NO4S/c1-11-17(21)19-14-9-13(7-8-16(14)24-11)18(22)23-10-15(20)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyFYUYVIKSFZDNKR-UHFFFAOYSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442882
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793108
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442382
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
CID 116830131
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
2-methyl-3-oxo-N-(3-phenoxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51241507
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563234
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 42977549) is phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC1Sc2ccc(C(=O)OCC(=O)c3ccccc3)cc2NC1=O.
What is the InChIKey of phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is FYUYVIKSFZDNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-11-17(21)19-14-9-13(7-8-16(14)24-11)18(22)23-10-15(20)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 42977549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).