sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H15N2NaO8S2 — CID 88738499

IUPACsodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C-](C)OS(=O)(=O)O)[C@H]2C1.[Na+]
InChIInChI=1S/C13H15N2O8S2.Na/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17;/h3-4,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22);/q-1;+1/b4-3+;/t8-,10-;/m1./s1
InChIKeyOEIQJEABARPZRE-IMEOJSFFSA-N
MW414.39 g/mol
LogP-2.77
Rot. Bonds7

About sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88738499) has the molecular formula C13H15N2NaO8S2 and a molecular weight of 414.39 g/mol. Its IUPAC name is sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Namesodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88738499
Molecular FormulaC13H15N2NaO8S2
Molecular Weight414.39 g/mol
Exact Mass414.02
IUPAC Namesodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C-](C)OS(=O)(=O)O)[C@H]2C1.[Na+]
InChIInChI=1S/C13H15N2O8S2.Na/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17;/h3-4,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22);/q-1;+1/b4-3+;/t8-,10-;/m1./s1
InChIKeyOEIQJEABARPZRE-IMEOJSFFSA-N
XLogP-2.77
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88738500
(5R,6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70532448
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11723026
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 12834806
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-aminoethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70508802
(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173425081
(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626468
(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70555222
sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159147437
sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670496
(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56632522
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88738499) is sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C-](C)OS(=O)(=O)O)[C@H]2C1.[Na+].
What is the InChIKey of sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OEIQJEABARPZRE-IMEOJSFFSA-N. The full InChI is InChI=1S/C13H15N2O8S2.Na/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17;/h3-4,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22);/q-1;+1/b4-3+;/t8-,10-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of -2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88738499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).