ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate

C19H17NO5S — CID 53400137

IUPACethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CN1C(=Cc2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H17NO5S/c1-2-25-18(21)13-20-16(12-14-8-4-3-5-9-14)19(22)15-10-6-7-11-17(15)26(20,23)24/h3-12H,2,13H2,1H3
InChIKeyWFBRGCCPMAEREM-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.48
Rot. Bonds4

About ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate

ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate (PubChem CID 53400137) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
PubChem CID53400137
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Nameethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CN1C(=Cc2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H17NO5S/c1-2-25-18(21)13-20-16(12-14-8-4-3-5-9-14)19(22)15-10-6-7-11-17(15)26(20,23)24/h3-12H,2,13H2,1H3
InChIKeyWFBRGCCPMAEREM-UHFFFAOYSA-N
XLogP2.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71965394
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
CID 17038677
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
CID 71965438
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
CID 71965035
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate?
The IUPAC name of ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate (CID 53400137) is ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate is CCOC(=O)CN1C(=Cc2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate?
The InChIKey is WFBRGCCPMAEREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-2-25-18(21)13-20-16(12-14-8-4-3-5-9-14)19(22)15-10-6-7-11-17(15)26(20,23)24/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate?
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate has a molecular weight of 371.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate is sourced from PubChem (CID 53400137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).