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

C14H19NO6S — CID 98563006

IUPACdiethyl (2Z,6R)-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)S[C@H]1C(=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-/t10-/m1/s1
InChIKeyCDSGPNSMBUWSBF-UBYNWHESSA-N
MW329.37 g/mol
LogP1.11
Rot. Bonds5

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

diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate (PubChem CID 98563006) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate
PubChem CID98563006
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namediethyl (2Z,6R)-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)S[C@H]1C(=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-/t10-/m1/s1
InChIKeyCDSGPNSMBUWSBF-UBYNWHESSA-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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Related Compounds

diethyl (2Z)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate
CID 6394374
5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22857133
ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 54763129
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92981422
ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19374805
methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
CID 10084562
ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate
CID 42942027
ethyl (4R)-4-amino-8-methyl-1,4-dihydroquinoline-3-carboxylate
CID 57360911
5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid
CID 176673692
ethyl 3-methyl-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate
CID 166710108
ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 22890219
ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
CID 173342495

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
The IUPAC name of diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate (CID 98563006) is diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
The canonical SMILES for diethyl (2Z,6R)-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)S[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
The InChIKey is CDSGPNSMBUWSBF-UBYNWHESSA-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-/t10-/m1/s1.
What are the key properties of diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate?
diethyl (2Z,6R)-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,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate is sourced from PubChem (CID 98563006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).