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

C13H17NO4S — CID 10540953

IUPACprop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESC=CCOC(=O)C1=C(C)CS/C(=C/C(=O)OCC)N1
InChIInChI=1S/C13H17NO4S/c1-4-6-18-13(16)12-9(3)8-19-10(14-12)7-11(15)17-5-2/h4,7,14H,1,5-6,8H2,2-3H3/b10-7+
InChIKeyQEVHCYATAMALDA-JXMROGBWSA-N
MW283.35 g/mol
LogP1.73
Rot. Bonds5

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

prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 10540953) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID10540953
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameprop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESC=CCOC(=O)C1=C(C)CS/C(=C/C(=O)OCC)N1
InChIInChI=1S/C13H17NO4S/c1-4-6-18-13(16)12-9(3)8-19-10(14-12)7-11(15)17-5-2/h4,7,14H,1,5-6,8H2,2-3H3/b10-7+
InChIKeyQEVHCYATAMALDA-JXMROGBWSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 10540953) is prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is C=CCOC(=O)C1=C(C)CS/C(=C/C(=O)OCC)N1.
What is the InChIKey of prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is QEVHCYATAMALDA-JXMROGBWSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-6-18-13(16)12-9(3)8-19-10(14-12)7-11(15)17-5-2/h4,7,14H,1,5-6,8H2,2-3H3/b10-7+.
What are the key properties of prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E)-2-(2-ethoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 10540953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).