2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C19H21NO3S — CID 110746276

IUPAC2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCOc1ccc(CC(=O)N2c3ccccc3SCC2C)cc1OC
InChIInChI=1S/C19H21NO3S/c1-13-12-24-18-7-5-4-6-15(18)20(13)19(21)11-14-8-9-16(22-2)17(10-14)23-3/h4-10,13H,11-12H2,1-3H3
InChIKeyDKEOPAUSUOSDTC-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.77
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 110746276) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID110746276
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCOc1ccc(CC(=O)N2c3ccccc3SCC2C)cc1OC
InChIInChI=1S/C19H21NO3S/c1-13-12-24-18-7-5-4-6-15(18)20(13)19(21)11-14-8-9-16(22-2)17(10-14)23-3/h4-10,13H,11-12H2,1-3H3
InChIKeyDKEOPAUSUOSDTC-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenoxy)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738121
1-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1341342
2-(3,4-dimethoxyphenyl)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 40599402
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
N-[2-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]benzamide
CID 110746285
2-(6-fluoro-1H-indol-3-yl)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 95974075
(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124587721
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 110746276) is 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is COc1ccc(CC(=O)N2c3ccccc3SCC2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is DKEOPAUSUOSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-12-24-18-7-5-4-6-15(18)20(13)19(21)11-14-8-9-16(22-2)17(10-14)23-3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 343.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 110746276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).