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

C13H19NO4S — CID 10446653

IUPACethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)CS/C(=C(\C)C(=O)OCC)N1
InChIInChI=1S/C13H19NO4S/c1-5-17-12(15)9(4)11-14-10(8(3)7-19-11)13(16)18-6-2/h14H,5-7H2,1-4H3/b11-9+
InChIKeyURGWOHXLDHUKFA-PKNBQFBNSA-N
MW285.36 g/mol
LogP1.95
Rot. Bonds4

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

ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 10446653) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID10446653
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Nameethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)CS/C(=C(\C)C(=O)OCC)N1
InChIInChI=1S/C13H19NO4S/c1-5-17-12(15)9(4)11-14-10(8(3)7-19-11)13(16)18-6-2/h14H,5-7H2,1-4H3/b11-9+
InChIKeyURGWOHXLDHUKFA-PKNBQFBNSA-N
XLogP1.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.95
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-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 10446653) is ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is CCOC(=O)C1=C(C)CS/C(=C(\C)C(=O)OCC)N1.
What is the InChIKey of ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is URGWOHXLDHUKFA-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-17-12(15)9(4)11-14-10(8(3)7-19-11)13(16)18-6-2/h14H,5-7H2,1-4H3/b11-9+.
What are the key properties of ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 285.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 10446653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).