[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate

C13H13N3O6S — CID 57189884

IUPAC[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
SMILESC=C(C#N)CC(=S)N[C@H]1CON(OC(=O)C2CCC(=O)O2)C1=O
InChIInChI=1S/C13H13N3O6S/c1-7(5-14)4-10(23)15-8-6-20-16(12(8)18)22-13(19)9-2-3-11(17)21-9/h8-9H,1-4,6H2,(H,15,23)/t8-,9?/m0/s1
InChIKeyCYJVQTITVZTPSY-IENPIDJESA-N
MW339.33 g/mol
LogP-0.32
Rot. Bonds5

About [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate

[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate (PubChem CID 57189884) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Name[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
PubChem CID57189884
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
SMILESC=C(C#N)CC(=S)N[C@H]1CON(OC(=O)C2CCC(=O)O2)C1=O
InChIInChI=1S/C13H13N3O6S/c1-7(5-14)4-10(23)15-8-6-20-16(12(8)18)22-13(19)9-2-3-11(17)21-9/h8-9H,1-4,6H2,(H,15,23)/t8-,9?/m0/s1
InChIKeyCYJVQTITVZTPSY-IENPIDJESA-N
XLogP-0.32
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
The IUPAC name of [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate (CID 57189884) is [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate.
What is the SMILES notation for [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
The canonical SMILES for [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate is C=C(C#N)CC(=S)N[C@H]1CON(OC(=O)C2CCC(=O)O2)C1=O.
What is the InChIKey of [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
The InChIKey is CYJVQTITVZTPSY-IENPIDJESA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-7(5-14)4-10(23)15-8-6-20-16(12(8)18)22-13(19)9-2-3-11(17)21-9/h8-9H,1-4,6H2,(H,15,23)/t8-,9?/m0/s1.
What are the key properties of [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate has a molecular weight of 339.33 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate is sourced from PubChem (CID 57189884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).