sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C11H13N4NaO5S — CID 173246022

IUPACsodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(/C=C/c1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C11H12N4O5S.Na.H/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20;;/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20);;/q;+1;-1/b2-1+;;/t8-,10+;;/m1../s1
InChIKeyMFFJAUPHOOVERJ-RNGNBXRWSA-N
MW336.31 g/mol
LogP-3.85
Rot. Bonds3

About sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 173246022) has the molecular formula C11H13N4NaO5S and a molecular weight of 336.31 g/mol. Its IUPAC name is sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID173246022
Molecular FormulaC11H13N4NaO5S
Molecular Weight336.31 g/mol
Exact Mass336.05
IUPAC Namesodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(/C=C/c1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C11H12N4O5S.Na.H/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20;;/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20);;/q;+1;-1/b2-1+;;/t8-,10+;;/m1../s1
InChIKeyMFFJAUPHOOVERJ-RNGNBXRWSA-N
XLogP-3.85
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 5-3.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 173246022) is sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(/C=C/c1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is MFFJAUPHOOVERJ-RNGNBXRWSA-N. The full InChI is InChI=1S/C11H12N4O5S.Na.H/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20;;/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20);;/q;+1;-1/b2-1+;;/t8-,10+;;/m1../s1.
What are the key properties of sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 336.31 g/mol, XLogP of -3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 173246022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).