diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate

C15H18N2O7S2 — CID 122379425

IUPACdiethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1SC(=C2C(=O)N(C)C(=O)N(C)C2=O)S[C@@H]1C(=O)OCC
InChIInChI=1S/C15H18N2O7S2/c1-5-23-12(20)8-9(13(21)24-6-2)26-14(25-8)7-10(18)16(3)15(22)17(4)11(7)19/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyUYMLJIBHEIPRRM-IUCAKERBSA-N
MW402.45 g/mol
LogP0.59
Rot. Bonds4

About diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate

diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate (PubChem CID 122379425) has the molecular formula C15H18N2O7S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate
PubChem CID122379425
Molecular FormulaC15H18N2O7S2
Molecular Weight402.45 g/mol
Exact Mass402.06
IUPAC Namediethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1SC(=C2C(=O)N(C)C(=O)N(C)C2=O)S[C@@H]1C(=O)OCC
InChIInChI=1S/C15H18N2O7S2/c1-5-23-12(20)8-9(13(21)24-6-2)26-14(25-8)7-10(18)16(3)15(22)17(4)11(7)19/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyUYMLJIBHEIPRRM-IUCAKERBSA-N
XLogP0.59
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate (CID 122379425) is diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate is CCOC(=O)[C@H]1SC(=C2C(=O)N(C)C(=O)N(C)C2=O)S[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate?
The InChIKey is UYMLJIBHEIPRRM-IUCAKERBSA-N. The full InChI is InChI=1S/C15H18N2O7S2/c1-5-23-12(20)8-9(13(21)24-6-2)26-14(25-8)7-10(18)16(3)15(22)17(4)11(7)19/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-dithiolane-4,5-dicarboxylate is sourced from PubChem (CID 122379425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).