ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C18H22N4O7S — CID 26416359

IUPACethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(N)=S)c3c(c(OC)c2OC)OCO3)C1
InChIInChI=1S/C18H22N4O7S/c1-4-26-17(23)12-6-9(29-22-12)5-10-11(7-20-21-18(19)30)14-16(28-8-27-14)15(25-3)13(10)24-2/h7,9H,4-6,8H2,1-3H3,(H3,19,21,30)/b20-7-/t9-/m0/s1
InChIKeyLEXUBVUHUKALCU-PIPHKAODSA-N
MW438.46 g/mol
LogP0.85
Rot. Bonds8

About ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 26416359) has the molecular formula C18H22N4O7S and a molecular weight of 438.46 g/mol. Its IUPAC name is ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID26416359
Molecular FormulaC18H22N4O7S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Nameethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(N)=S)c3c(c(OC)c2OC)OCO3)C1
InChIInChI=1S/C18H22N4O7S/c1-4-26-17(23)12-6-9(29-22-12)5-10-11(7-20-21-18(19)30)14-16(28-8-27-14)15(25-3)13(10)24-2/h7,9H,4-6,8H2,1-3H3,(H3,19,21,30)/b20-7-/t9-/m0/s1
InChIKeyLEXUBVUHUKALCU-PIPHKAODSA-N
XLogP0.85
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 26416359) is ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(N)=S)c3c(c(OC)c2OC)OCO3)C1.
What is the InChIKey of ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is LEXUBVUHUKALCU-PIPHKAODSA-N. The full InChI is InChI=1S/C18H22N4O7S/c1-4-26-17(23)12-6-9(29-22-12)5-10-11(7-20-21-18(19)30)14-16(28-8-27-14)15(25-3)13(10)24-2/h7,9H,4-6,8H2,1-3H3,(H3,19,21,30)/b20-7-/t9-/m0/s1.
What are the key properties of ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 26416359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).