[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H19NO4S — CID 23102177

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)c1
InChIInChI=1S/C20H19NO4S/c1-12-7-8-14(13(2)9-12)16(22)11-25-19(23)10-18-20(24)21-15-5-3-4-6-17(15)26-18/h3-9,18H,10-11H2,1-2H3,(H,21,24)
InChIKeyHUNRTMLSANGWAS-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.53
Rot. Bonds5

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 23102177) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID23102177
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)c1
InChIInChI=1S/C20H19NO4S/c1-12-7-8-14(13(2)9-12)16(22)11-25-19(23)10-18-20(24)21-15-5-3-4-6-17(15)26-18/h3-9,18H,10-11H2,1-2H3,(H,21,24)
InChIKeyHUNRTMLSANGWAS-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607411
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607024
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 3930609
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966957
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621809
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 10333090

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 23102177) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1ccc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is HUNRTMLSANGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-12-7-8-14(13(2)9-12)16(22)11-25-19(23)10-18-20(24)21-15-5-3-4-6-17(15)26-18/h3-9,18H,10-11H2,1-2H3,(H,21,24).
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 369.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 23102177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).