diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate

C14H19NO6S — CID 6394374

IUPACdiethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate
SMILESCCOC(=O)C1=CN/C(=C(\C)C(=O)OC)SC1C(=O)OCC
InChIInChI=1S/C14H19NO6S/c1-5-20-13(17)9-7-15-11(8(3)12(16)19-4)22-10(9)14(18)21-6-2/h7,10,15H,5-6H2,1-4H3/b11-8-
InChIKeyCDSGPNSMBUWSBF-FLIBITNWSA-N
MW329.37 g/mol
LogP1.11
Rot. Bonds5

About diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate

diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate (PubChem CID 6394374) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate
PubChem CID6394374
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namediethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate
SMILESCCOC(=O)C1=CN/C(=C(\C)C(=O)OC)SC1C(=O)OCC
InChIInChI=1S/C14H19NO6S/c1-5-20-13(17)9-7-15-11(8(3)12(16)19-4)22-10(9)14(18)21-6-2/h7,10,15H,5-6H2,1-4H3/b11-8-
InChIKeyCDSGPNSMBUWSBF-FLIBITNWSA-N
XLogP1.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
The IUPAC name of diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate (CID 6394374) is diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
The canonical SMILES for diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate is CCOC(=O)C1=CN/C(=C(\C)C(=O)OC)SC1C(=O)OCC.
What is the InChIKey of diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
The InChIKey is CDSGPNSMBUWSBF-FLIBITNWSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-5-20-13(17)9-7-15-11(8(3)12(16)19-4)22-10(9)14(18)21-6-2/h7,10,15H,5-6H2,1-4H3/b11-8-.
What are the key properties of diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate has a molecular weight of 329.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate is sourced from PubChem (CID 6394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).