(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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Related Compounds

3-[(E)-4-oxopent-2-enyl]-1,3-oxazolidin-2-one
CID 118400703
3-prop-2-enyl-1,3-oxazolidin-2-one;silane
CID 175362572
[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate
CID 101491940
3-(2-bromoethyl)-1,3-oxazolidin-2-one
CID 22757234
4-(2-oxo-1,3-oxazolidin-3-yl)butanehydrazide
CID 61405937
3-[(Z)-tetradec-9-enyl]-1,3-oxazolidin-2-one
CID 70290547
3-(aminomethyl)-1,3-oxazolidin-2-one;hydrochloride
CID 141105157
1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-propan-2-ylurea
CID 110746780
5-methyl-3-[(2Z,4E)-4-(2-oxo-1,3-oxazolidin-3-yl)hexa-2,4-dienyl]-1,3-oxazolidin-2-one
CID 142150294
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl prop-2-enoate
CID 22728782
3-(4-fluorobut-2-enoyl)-1,3-oxazolidin-2-one
CID 141333748
3-(2-iodoethyl)-1,3-oxazolidin-2-one
CID 575068

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).