(E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide

C7H10N2O3S2 — CID 138703308

IUPAC(E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide
SMILESO=C(/C=C/CN1CCOC1=O)NSS
InChIInChI=1S/C7H10N2O3S2/c10-6(8-14-13)2-1-3-9-4-5-12-7(9)11/h1-2,13H,3-5H2,(H,8,10)/b2-1+
InChIKeyJVFJJNDEUANREK-OWOJBTEDSA-N
MW234.30 g/mol
LogP0.60
Rot. Bonds4

About (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide

(E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide (PubChem CID 138703308) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide
PubChem CID138703308
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC Name(E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide
SMILESO=C(/C=C/CN1CCOC1=O)NSS
InChIInChI=1S/C7H10N2O3S2/c10-6(8-14-13)2-1-3-9-4-5-12-7(9)11/h1-2,13H,3-5H2,(H,8,10)/b2-1+
InChIKeyJVFJJNDEUANREK-OWOJBTEDSA-N
XLogP0.60
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide?
The IUPAC name of (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide (CID 138703308) is (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide?
The canonical SMILES for (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide is O=C(/C=C/CN1CCOC1=O)NSS.
What is the InChIKey of (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide?
The InChIKey is JVFJJNDEUANREK-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c10-6(8-14-13)2-1-3-9-4-5-12-7(9)11/h1-2,13H,3-5H2,(H,8,10)/b2-1+.
What are the key properties of (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide?
(E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide has a molecular weight of 234.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(disulfanyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enamide is sourced from PubChem (CID 138703308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).