(6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

About (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88796546) has the molecular formula C11H14N4O7S3 and a molecular weight of 410.46 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name	(6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID	88796546
Molecular Formula	C11H14N4O7S3
Molecular Weight	410.46 g/mol
Exact Mass	410.00
IUPAC Name	(6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILES	NC1C(=O)N2CC(CSc3nnc(CS(=O)(=O)O)o3)(C(=O)O)CS[C@H]12
InChI	InChI=1S/C11H14N4O7S3/c12-6-7(16)15-2-11(9(17)18,3-23-8(6)15)4-24-10-14-13-5(22-10)1-25(19,20)21/h6,8H,1-4,12H2,(H,17,18)(H,19,20,21)/t6?,8-,11?/m1/s1
InChIKey	VVCIYAKTXHTZMJ-NUQKGASQSA-N
XLogP	-1.14
TPSA	176.92 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88796546) is (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSc3nnc(CS(=O)(=O)O)o3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is VVCIYAKTXHTZMJ-NUQKGASQSA-N. The full InChI is InChI=1S/C11H14N4O7S3/c12-6-7(16)15-2-11(9(17)18,3-23-8(6)15)4-24-10-14-13-5(22-10)1-25(19,20)21/h6,8H,1-4,12H2,(H,17,18)(H,19,20,21)/t6?,8-,11?/m1/s1.

What are the key properties of (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 410.46 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88796546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).