sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C13H12N3NaO6S — CID 88594948

IUPACsodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESN#C/C=C/CC(=S)N[C@H]1CON(C2(C(=O)[O-])CCC(=O)O2)C1=O.[Na+]
InChIInChI=1S/C13H13N3O6S.Na/c14-6-2-1-3-9(23)15-8-7-21-16(11(8)18)13(12(19)20)5-4-10(17)22-13;/h1-2,8H,3-5,7H2,(H,15,23)(H,19,20);/q;+1/p-1/b2-1+;/t8-,13?;/m0./s1
InChIKeyJLSQEFCGXXQACL-LZEYWGJOSA-M
MW361.31 g/mol
LogP-4.70
Rot. Bonds5

About sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 88594948) has the molecular formula C13H12N3NaO6S and a molecular weight of 361.31 g/mol. Its IUPAC name is sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
PubChem CID88594948
Molecular FormulaC13H12N3NaO6S
Molecular Weight361.31 g/mol
Exact Mass361.03
IUPAC Namesodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESN#C/C=C/CC(=S)N[C@H]1CON(C2(C(=O)[O-])CCC(=O)O2)C1=O.[Na+]
InChIInChI=1S/C13H13N3O6S.Na/c14-6-2-1-3-9(23)15-8-7-21-16(11(8)18)13(12(19)20)5-4-10(17)22-13;/h1-2,8H,3-5,7H2,(H,15,23)(H,19,20);/q;+1/p-1/b2-1+;/t8-,13?;/m0./s1
InChIKeyJLSQEFCGXXQACL-LZEYWGJOSA-M
XLogP-4.70
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-4.70
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 sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The IUPAC name of sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 88594948) is sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is N#C/C=C/CC(=S)N[C@H]1CON(C2(C(=O)[O-])CCC(=O)O2)C1=O.[Na+].
What is the InChIKey of sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The InChIKey is JLSQEFCGXXQACL-LZEYWGJOSA-M. The full InChI is InChI=1S/C13H13N3O6S.Na/c14-6-2-1-3-9(23)15-8-7-21-16(11(8)18)13(12(19)20)5-4-10(17)22-13;/h1-2,8H,3-5,7H2,(H,15,23)(H,19,20);/q;+1/p-1/b2-1+;/t8-,13?;/m0./s1.
What are the key properties of sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 361.31 g/mol, XLogP of -4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 88594948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).