ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate

C19H17NO6S — CID 54728117

IUPACethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)c1ccccc1
InChIInChI=1S/C19H17NO6S/c1-2-26-19(23)17-18(22)14-10-6-7-11-16(14)27(24,25)20(17)12-15(21)13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3
InChIKeyALHMWVQSOOYWJA-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.36
Rot. Bonds5

About ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate

ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 54728117) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID54728117
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Nameethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)c1ccccc1
InChIInChI=1S/C19H17NO6S/c1-2-26-19(23)17-18(22)14-10-6-7-11-16(14)27(24,25)20(17)12-15(21)13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3
InChIKeyALHMWVQSOOYWJA-UHFFFAOYSA-N
XLogP2.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxamide
CID 54728120
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone
CID 1415591
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
CID 75180017
2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone
CID 1418939
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
CID 53400137
2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone
CID 23793542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate (CID 54728117) is ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate is CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is ALHMWVQSOOYWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-2-26-19(23)17-18(22)14-10-6-7-11-16(14)27(24,25)20(17)12-15(21)13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3.
What are the key properties of ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate?
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 54728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).