ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate

C21H21NO3S — CID 15360942

IUPACethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
SMILESC=CCC1(C(=O)OCC)Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-3-14-21(20(24)25-4-2)19(23)22(15-16-10-6-5-7-11-16)17-12-8-9-13-18(17)26-21/h3,5-13H,1,4,14-15H2,2H3
InChIKeyPMIRMSBTXYODOB-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.20
Rot. Bonds6

About ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate

ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate (PubChem CID 15360942) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
PubChem CID15360942
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Nameethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
SMILESC=CCC1(C(=O)OCC)Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-3-14-21(20(24)25-4-2)19(23)22(15-16-10-6-5-7-11-16)17-12-8-9-13-18(17)26-21/h3,5-13H,1,4,14-15H2,2H3
InChIKeyPMIRMSBTXYODOB-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
CID 10829004
ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
CID 102589141
tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate
CID 177426663
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
CID 14651583
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
CID 164667931
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
CID 44556796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate (CID 15360942) is ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate is C=CCC1(C(=O)OCC)Sc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate?
The InChIKey is PMIRMSBTXYODOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-14-21(20(24)25-4-2)19(23)22(15-16-10-6-5-7-11-16)17-12-8-9-13-18(17)26-21/h3,5-13H,1,4,14-15H2,2H3.
What are the key properties of ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate?
ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 15360942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).