2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C17H15NO2S — CID 5023549

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H15NO2S/c1-11-6-8-12(9-7-11)14(19)10-16-17(20)18-13-4-2-3-5-15(13)21-16/h2-9,16H,10H2,1H3,(H,18,20)
InChIKeyZCUFRHHKBHLUHV-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.68
Rot. Bonds3

About 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 5023549) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID5023549
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H15NO2S/c1-11-6-8-12(9-7-11)14(19)10-16-17(20)18-13-4-2-3-5-15(13)21-16/h2-9,16H,10H2,1H3,(H,18,20)
InChIKeyZCUFRHHKBHLUHV-UHFFFAOYSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 134915498
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 23102177
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2-imino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 146674629
N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40791284
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
[2-(4-butylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276838
(5S)-5-phenacyl-1,3-thiazolidine-2,4-dione
CID 7013183
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 5023549) is 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is Cc1ccc(C(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZCUFRHHKBHLUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-6-8-12(9-7-11)14(19)10-16-17(20)18-13-4-2-3-5-15(13)21-16/h2-9,16H,10H2,1H3,(H,18,20).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 297.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 5023549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).