sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride

C16H17N2NaO4S — CID 173188507

IUPACsodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(C(N)=S)c3)C[C@H]12.[H-].[Na+]
InChIInChI=1S/C16H16N2O4S.Na.H/c1-7(19)12-11-6-10(13(16(21)22)18(11)15(12)20)8-3-2-4-9(5-8)14(17)23;;/h2-5,7,11-12,19H,6H2,1H3,(H2,17,23)(H,21,22);;/q;+1;-1/t7-,11-,12-;;/m1../s1
InChIKeyFMZCEJPKAADTGS-MZPQGYRPSA-N
MW356.38 g/mol
LogP-2.16
Rot. Bonds4

About sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride

sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride (PubChem CID 173188507) has the molecular formula C16H17N2NaO4S and a molecular weight of 356.38 g/mol. Its IUPAC name is sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
PubChem CID173188507
Molecular FormulaC16H17N2NaO4S
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Namesodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(C(N)=S)c3)C[C@H]12.[H-].[Na+]
InChIInChI=1S/C16H16N2O4S.Na.H/c1-7(19)12-11-6-10(13(16(21)22)18(11)15(12)20)8-3-2-4-9(5-8)14(17)23;;/h2-5,7,11-12,19H,6H2,1H3,(H2,17,23)(H,21,22);;/q;+1;-1/t7-,11-,12-;;/m1../s1
InChIKeyFMZCEJPKAADTGS-MZPQGYRPSA-N
XLogP-2.16
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
The IUPAC name of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride (CID 173188507) is sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(C(N)=S)c3)C[C@H]12.[H-].[Na+].
What is the InChIKey of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
The InChIKey is FMZCEJPKAADTGS-MZPQGYRPSA-N. The full InChI is InChI=1S/C16H16N2O4S.Na.H/c1-7(19)12-11-6-10(13(16(21)22)18(11)15(12)20)8-3-2-4-9(5-8)14(17)23;;/h2-5,7,11-12,19H,6H2,1H3,(H2,17,23)(H,21,22);;/q;+1;-1/t7-,11-,12-;;/m1../s1.
What are the key properties of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride has a molecular weight of 356.38 g/mol, XLogP of -2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173188507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).