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

C12H17NO4S — CID 10084562

IUPACmethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)/C(C)=C1\NC(C(=O)OC)=C(C)CS1
InChIInChI=1S/C12H17NO4S/c1-5-17-11(14)8(3)10-13-9(12(15)16-4)7(2)6-18-10/h13H,5-6H2,1-4H3/b10-8+
InChIKeyLXUIDQHGPKIAAR-CSKARUKUSA-N
MW271.34 g/mol
LogP1.56
Rot. Bonds3

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

methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 10084562) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID10084562
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)/C(C)=C1\NC(C(=O)OC)=C(C)CS1
InChIInChI=1S/C12H17NO4S/c1-5-17-11(14)8(3)10-13-9(12(15)16-4)7(2)6-18-10/h13H,5-6H2,1-4H3/b10-8+
InChIKeyLXUIDQHGPKIAAR-CSKARUKUSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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 methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 10084562) is methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is CCOC(=O)/C(C)=C1\NC(C(=O)OC)=C(C)CS1.
What is the InChIKey of methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is LXUIDQHGPKIAAR-CSKARUKUSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-5-17-11(14)8(3)10-13-9(12(15)16-4)7(2)6-18-10/h13H,5-6H2,1-4H3/b10-8+.
What are the key properties of methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 10084562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).