ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate

C14H15NO3S — CID 3244042

IUPACethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate
SMILESC=CCN1C(=O)CSc2ccc(C(=O)OCC)cc21
InChIInChI=1S/C14H15NO3S/c1-3-7-15-11-8-10(14(17)18-4-2)5-6-12(11)19-9-13(15)16/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeyIKMHRGFIIBEPQU-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.49
Rot. Bonds4

About ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate

ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate (PubChem CID 3244042) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate
PubChem CID3244042
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Nameethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate
SMILESC=CCN1C(=O)CSc2ccc(C(=O)OCC)cc21
InChIInChI=1S/C14H15NO3S/c1-3-7-15-11-8-10(14(17)18-4-2)5-6-12(11)19-9-13(15)16/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeyIKMHRGFIIBEPQU-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
Ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4083983
methyl 3-oxo-2-piperidin-1-yl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 3240502
methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
CID 3242193
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
Methyl 2-(dipropylamino)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 4083996
(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 18080517
Methyl 2-[4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamido]benzoate
CID 20899579
4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 1474969
Methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 2767715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate?
The IUPAC name of ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate (CID 3244042) is ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate is C=CCN1C(=O)CSc2ccc(C(=O)OCC)cc21.
What is the InChIKey of ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate?
The InChIKey is IKMHRGFIIBEPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-3-7-15-11-8-10(14(17)18-4-2)5-6-12(11)19-9-13(15)16/h3,5-6,8H,1,4,7,9H2,2H3.
What are the key properties of ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate?
ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 3244042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).