ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate

C14H21NO4S — CID 12690885

IUPACethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)CS/C(=C(/CC)C(=O)OCC)N1
InChIInChI=1S/C14H21NO4S/c1-5-10(13(16)18-6-2)12-15-11(9(4)8-20-12)14(17)19-7-3/h15H,5-8H2,1-4H3/b12-10-
InChIKeyWGSVGAHEOYHGPF-BENRWUELSA-N
MW299.39 g/mol
LogP2.34
Rot. Bonds5

About ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate

ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 12690885) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID12690885
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)CS/C(=C(/CC)C(=O)OCC)N1
InChIInChI=1S/C14H21NO4S/c1-5-10(13(16)18-6-2)12-15-11(9(4)8-20-12)14(17)19-7-3/h15H,5-8H2,1-4H3/b12-10-
InChIKeyWGSVGAHEOYHGPF-BENRWUELSA-N
XLogP2.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 12690885) is ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is CCOC(=O)C1=C(C)CS/C(=C(/CC)C(=O)OCC)N1.
What is the InChIKey of ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is WGSVGAHEOYHGPF-BENRWUELSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-10(13(16)18-6-2)12-15-11(9(4)8-20-12)14(17)19-7-3/h15H,5-8H2,1-4H3/b12-10-.
What are the key properties of ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 299.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-ethoxy-1-oxobutan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 12690885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).