methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate

C12H14N2O3S — CID 115232222

IUPACmethyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CSc2ccc(N)cc21
InChIInChI=1S/C12H14N2O3S/c1-17-12(16)4-5-14-9-6-8(13)2-3-10(9)18-7-11(14)15/h2-3,6H,4-5,7,13H2,1H3
InChIKeyONWGTWBLQFEFSL-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.27
Rot. Bonds3

About methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate

methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 115232222) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID115232222
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CSc2ccc(N)cc21
InChIInChI=1S/C12H14N2O3S/c1-17-12(16)4-5-14-9-6-8(13)2-3-10(9)18-7-11(14)15/h2-3,6H,4-5,7,13H2,1H3
InChIKeyONWGTWBLQFEFSL-UHFFFAOYSA-N
XLogP1.27
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84614731
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
CID 115165953
6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
CID 115166954
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 115232222) is methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate is COC(=O)CCN1C(=O)CSc2ccc(N)cc21.
What is the InChIKey of methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is ONWGTWBLQFEFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-17-12(16)4-5-14-9-6-8(13)2-3-10(9)18-7-11(14)15/h2-3,6H,4-5,7,13H2,1H3.
What are the key properties of methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate?
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 266.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 115232222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).