ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate

C12H12ClNO5S — CID 10734291

IUPACethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(C)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO5S/c1-3-19-12(16)10-8-6-7(13)4-5-9(8)20(17,18)14(2)11(10)15/h4-6,10H,3H2,1-2H3
InChIKeyNIADBXGVGLGNJI-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.15
Rot. Bonds2

About ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate

ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate (PubChem CID 10734291) has the molecular formula C12H12ClNO5S and a molecular weight of 317.75 g/mol. Its IUPAC name is ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate
PubChem CID10734291
Molecular FormulaC12H12ClNO5S
Molecular Weight317.75 g/mol
Exact Mass317.01
IUPAC Nameethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(C)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO5S/c1-3-19-12(16)10-8-6-7(13)4-5-9(8)20(17,18)14(2)11(10)15/h4-6,10H,3H2,1-2H3
InChIKeyNIADBXGVGLGNJI-UHFFFAOYSA-N
XLogP1.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 16656057
ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
CID 19736600
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158
ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6922328
ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
CID 74222338
ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072780
6-chloro-2-methyl-1,1-dioxo-4H-1λ6,2-benzothiazin-3-one
CID 10824296
6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 126803042
ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
CID 98136874
ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747542
ethyl 2,4-dioxo-1-propylpyrrolidine-3-carboxylate
CID 14074904
ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate
CID 169410053

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate (CID 10734291) is ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate is CCOC(=O)C1C(=O)N(C)S(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate?
The InChIKey is NIADBXGVGLGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5S/c1-3-19-12(16)10-8-6-7(13)4-5-9(8)20(17,18)14(2)11(10)15/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate?
ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate has a molecular weight of 317.75 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate is sourced from PubChem (CID 10734291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).