sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride

C7H9ClNNaO3S — CID 174536011

IUPACsodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
SMILESO=C1C[C@H]2SCC(Cl)(C(=O)O)CN12.[H-].[Na+]
InChIInChI=1S/C7H8ClNO3S.Na.H/c8-7(6(11)12)2-9-4(10)1-5(9)13-3-7;;/h5H,1-3H2,(H,11,12);;/q;+1;-1/t5-,7?;;/m1../s1
InChIKeyJVOOFZFSRWGDLB-WZQQPJKESA-N
MW245.66 g/mol
LogP-2.53
Rot. Bonds1

About sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride

sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride (PubChem CID 174536011) has the molecular formula C7H9ClNNaO3S and a molecular weight of 245.66 g/mol. Its IUPAC name is sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
PubChem CID174536011
Molecular FormulaC7H9ClNNaO3S
Molecular Weight245.66 g/mol
Exact Mass244.99
IUPAC Namesodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
SMILESO=C1C[C@H]2SCC(Cl)(C(=O)O)CN12.[H-].[Na+]
InChIInChI=1S/C7H8ClNO3S.Na.H/c8-7(6(11)12)2-9-4(10)1-5(9)13-3-7;;/h5H,1-3H2,(H,11,12);;/q;+1;-1/t5-,7?;;/m1../s1
InChIKeyJVOOFZFSRWGDLB-WZQQPJKESA-N
XLogP-2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride with MolForge

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Related Compounds

(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 70362259
(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174535150
[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate
CID 57251373
(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174532741
(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70478996
(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 70598485
(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88760529
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 67899882
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173418547
(6R)-7-[[2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173412430
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389614

Frequently Asked Questions

What is the IUPAC name of sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride?
The IUPAC name of sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride (CID 174536011) is sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride.
What is the SMILES notation for sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride?
The canonical SMILES for sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride is O=C1C[C@H]2SCC(Cl)(C(=O)O)CN12.[H-].[Na+].
What is the InChIKey of sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride?
The InChIKey is JVOOFZFSRWGDLB-WZQQPJKESA-N. The full InChI is InChI=1S/C7H8ClNO3S.Na.H/c8-7(6(11)12)2-9-4(10)1-5(9)13-3-7;;/h5H,1-3H2,(H,11,12);;/q;+1;-1/t5-,7?;;/m1../s1.
What are the key properties of sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride?
sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride has a molecular weight of 245.66 g/mol, XLogP of -2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride is sourced from PubChem (CID 174536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).