diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate

C12H19N3O4S — CID 124926480

IUPACdiethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1N=C(NN=C(C)C)S[C@H]1C(=O)OCC
InChIInChI=1S/C12H19N3O4S/c1-5-18-10(16)8-9(11(17)19-6-2)20-12(13-8)15-14-7(3)4/h8-9H,5-6H2,1-4H3,(H,13,15)/t8-,9+/m0/s1
InChIKeyJBHPPLSBRAHOPJ-DTWKUNHWSA-N
MW301.37 g/mol
LogP0.94
Rot. Bonds5

About diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate

diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate (PubChem CID 124926480) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate
PubChem CID124926480
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namediethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1N=C(NN=C(C)C)S[C@H]1C(=O)OCC
InChIInChI=1S/C12H19N3O4S/c1-5-18-10(16)8-9(11(17)19-6-2)20-12(13-8)15-14-7(3)4/h8-9H,5-6H2,1-4H3,(H,13,15)/t8-,9+/m0/s1
InChIKeyJBHPPLSBRAHOPJ-DTWKUNHWSA-N
XLogP0.94
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5R)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488827
ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 89024766
ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 53326794
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
ethyl 1,3-dithiole-2-carboxylate
CID 15190234
ethyl 2-oxo-5H-1,3-thiazole-5-carboxylate
CID 170920611
diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate
CID 122379425
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate
CID 92530739
ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate
CID 129365936
ethyl (2R)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 124506439
ethyl thiirane-2-carboxylate
CID 12518686

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate (CID 124926480) is diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate is CCOC(=O)[C@H]1N=C(NN=C(C)C)S[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate?
The InChIKey is JBHPPLSBRAHOPJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-5-18-10(16)8-9(11(17)19-6-2)20-12(13-8)15-14-7(3)4/h8-9H,5-6H2,1-4H3,(H,13,15)/t8-,9+/m0/s1.
What are the key properties of diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate?
diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 124926480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).