ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate

C12H17NO4S — CID 12690868

IUPACethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)/C=C1\NC(C(=O)OCC)=C(C)CS1
InChIInChI=1S/C12H17NO4S/c1-4-16-10(14)6-9-13-11(8(3)7-18-9)12(15)17-5-2/h6,13H,4-5,7H2,1-3H3/b9-6+
InChIKeyLYJPEHGCOOHXTL-RMKNXTFCSA-N
MW271.34 g/mol
LogP1.56
Rot. Bonds4

About ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate

ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 12690868) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID12690868
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Nameethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)/C=C1\NC(C(=O)OCC)=C(C)CS1
InChIInChI=1S/C12H17NO4S/c1-4-16-10(14)6-9-13-11(8(3)7-18-9)12(15)17-5-2/h6,13H,4-5,7H2,1-3H3/b9-6+
InChIKeyLYJPEHGCOOHXTL-RMKNXTFCSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.56
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 (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 12690868) is ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is CCOC(=O)/C=C1\NC(C(=O)OCC)=C(C)CS1.
What is the InChIKey of ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is LYJPEHGCOOHXTL-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-16-10(14)6-9-13-11(8(3)7-18-9)12(15)17-5-2/h6,13H,4-5,7H2,1-3H3/b9-6+.
What are the key properties of ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 12690868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).