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

C18H21NO4S — CID 10617654

IUPACmethyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)/C=C1\NC(Cc2ccccc2)=C(C(=O)OC)C(C)S1
InChIInChI=1S/C18H21NO4S/c1-4-23-16(20)11-15-19-14(10-13-8-6-5-7-9-13)17(12(2)24-15)18(21)22-3/h5-9,11-12,19H,4,10H2,1-3H3/b15-11+
InChIKeyOGIFWIVOIZNYOF-RVDMUPIBSA-N
MW347.44 g/mol
LogP2.79
Rot. Bonds5

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

methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate (PubChem CID 10617654) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate
PubChem CID10617654
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)/C=C1\NC(Cc2ccccc2)=C(C(=O)OC)C(C)S1
InChIInChI=1S/C18H21NO4S/c1-4-23-16(20)11-15-19-14(10-13-8-6-5-7-9-13)17(12(2)24-15)18(21)22-3/h5-9,11-12,19H,4,10H2,1-3H3/b15-11+
InChIKeyOGIFWIVOIZNYOF-RVDMUPIBSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.79
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)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate?
The IUPAC name of methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate (CID 10617654) is methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate.
What is the SMILES notation for methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate?
The canonical SMILES for methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate is CCOC(=O)/C=C1\NC(Cc2ccccc2)=C(C(=O)OC)C(C)S1.
What is the InChIKey of methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate?
The InChIKey is OGIFWIVOIZNYOF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-23-16(20)11-15-19-14(10-13-8-6-5-7-9-13)17(12(2)24-15)18(21)22-3/h5-9,11-12,19H,4,10H2,1-3H3/b15-11+.
What are the key properties of methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate?
methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 10617654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).