3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one

C18H15NO6S — CID 67994851

IUPAC3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1C(=C(O)c2ccc3c(c2)OCO3)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H15NO6S/c1-2-19-16(17(20)11-7-8-13-14(9-11)25-10-24-13)18(21)12-5-3-4-6-15(12)26(19,22)23/h3-9,20H,2,10H2,1H3
InChIKeyGANCUQHGJMZCEN-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.55
Rot. Bonds2

About 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one

3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 67994851) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID67994851
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1C(=C(O)c2ccc3c(c2)OCO3)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H15NO6S/c1-2-19-16(17(20)11-7-8-13-14(9-11)25-10-24-13)18(21)12-5-3-4-6-15(12)26(19,22)23/h3-9,20H,2,10H2,1H3
InChIKeyGANCUQHGJMZCEN-UHFFFAOYSA-N
XLogP2.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 158520597
2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 1490609
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814747
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70058938
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-methylpyrrolidine-2,3-dione
CID 110277497
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 42952172
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate
CID 70058022
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650305
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 67994851) is 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one is CCN1C(=C(O)c2ccc3c(c2)OCO3)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is GANCUQHGJMZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-2-19-16(17(20)11-7-8-13-14(9-11)25-10-24-13)18(21)12-5-3-4-6-15(12)26(19,22)23/h3-9,20H,2,10H2,1H3.
What are the key properties of 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 373.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 67994851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).