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

C10H13NO4S — CID 15119892

IUPACmethyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCOC(=O)/C=C1\NC(C(=O)OC)=C(C)CS1
InChIInChI=1S/C10H13NO4S/c1-6-5-16-7(4-8(12)14-2)11-9(6)10(13)15-3/h4,11H,5H2,1-3H3/b7-4+
InChIKeyBZSGCPSQGDWRJL-QPJJXVBHSA-N
MW243.28 g/mol
LogP0.78
Rot. Bonds2

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

methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 15119892) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID15119892
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCOC(=O)/C=C1\NC(C(=O)OC)=C(C)CS1
InChIInChI=1S/C10H13NO4S/c1-6-5-16-7(4-8(12)14-2)11-9(6)10(13)15-3/h4,11H,5H2,1-3H3/b7-4+
InChIKeyBZSGCPSQGDWRJL-QPJJXVBHSA-N
XLogP0.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.78
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-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 15119892) is methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is COC(=O)/C=C1\NC(C(=O)OC)=C(C)CS1.
What is the InChIKey of methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is BZSGCPSQGDWRJL-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-6-5-16-7(4-8(12)14-2)11-9(6)10(13)15-3/h4,11H,5H2,1-3H3/b7-4+.
What are the key properties of methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate?
methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-methoxy-2-oxoethylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 15119892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).