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

C14H17NO3S — CID 110738049

IUPACmethyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CC(C)Sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-10-9-15(13(16)7-8-14(17)18-2)11-5-3-4-6-12(11)19-10/h3-6,10H,7-9H2,1-2H3
InChIKeyIMQJURWEHXSAFV-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.47
Rot. Bonds3

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

methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate (PubChem CID 110738049) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
PubChem CID110738049
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CC(C)Sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-10-9-15(13(16)7-8-14(17)18-2)11-5-3-4-6-12(11)19-10/h3-6,10H,7-9H2,1-2H3
InChIKeyIMQJURWEHXSAFV-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 20899611
2-(2-methoxyphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738067
N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899617
1-[3-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]pyrrolidin-2-one
CID 71856449
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 97008361
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899639
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71972315
N-(4-ethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907192
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 97053553
4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642602

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate (CID 110738049) is methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CC(C)Sc2ccccc21.
What is the InChIKey of methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate?
The InChIKey is IMQJURWEHXSAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-9-15(13(16)7-8-14(17)18-2)11-5-3-4-6-12(11)19-10/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate?
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate has a molecular weight of 279.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate is sourced from PubChem (CID 110738049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).