disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H23N5Na2O6S5 — CID 173441969

About disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173441969) has the molecular formula C15H23N5Na2O6S5 and a molecular weight of 575.69 g/mol. Its IUPAC name is disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173441969
• Molecular Formula: C15H23N5Na2O6S5
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.00
• IUPAC Name: disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCC(=S)NC1C(=O)N2CC(CSc3nnc(CNCS(=O)(=O)O)s3)(C(=O)O)CS[C@H]12.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C15H21N5O6S5.2Na.2H/c1-2-8(27)17-10-11(21)20-4-15(13(22)23,5-28-12(10)20)6-29-14-19-18-9(30-14)3-16-7-31(24,25)26;;;;/h10,12,16H,2-7H2,1H3,(H,17,27)(H,22,23)(H,24,25,26);;;;/q;2*+1;2*-1/t10?,12-,15?;;;;/m1..../s1
• InChIKey: KSEPTKIUZBOTEH-DOXALSKBSA-N
• XLogP: -5.52
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	-5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173441969) is disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCC(=S)NC1C(=O)N2CC(CSc3nnc(CNCS(=O)(=O)O)s3)(C(=O)O)CS[C@H]12.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is KSEPTKIUZBOTEH-DOXALSKBSA-N. The full InChI is InChI=1S/C15H21N5O6S5.2Na.2H/c1-2-8(27)17-10-11(21)20-4-15(13(22)23,5-28-12(10)20)6-29-14-19-18-9(30-14)3-16-7-31(24,25)26;;;;/h10,12,16H,2-7H2,1H3,(H,17,27)(H,22,23)(H,24,25,26);;;;/q;2*+1;2*-1/t10?,12-,15?;;;;/m1..../s1.

What are the key properties of disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 575.69 g/mol, XLogP of -5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173441969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).