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

C12H16N4O6S5 — CID 88683640

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

(6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88683640) has the molecular formula C12H16N4O6S5 and a molecular weight of 472.62 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-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-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88683640
• Molecular Formula: C12H16N4O6S5
• Molecular Weight: 472.62 g/mol
• Exact Mass: 471.97
• IUPAC Name: (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NC1C(=O)N2CC(CSc3nnc(SCCS(=O)(=O)O)s3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C12H16N4O6S5/c13-6-7(17)16-3-12(9(18)19,4-24-8(6)16)5-25-11-15-14-10(26-11)23-1-2-27(20,21)22/h6,8H,1-5,13H2,(H,18,19)(H,20,21,22)/t6?,8-,12?/m1/s1
• InChIKey: CINYXIFLWJYGQE-BCIJWEBZSA-N
• XLogP: -0.08
• TPSA: 163.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-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-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88683640) is (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-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-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-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-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSc3nnc(SCCS(=O)(=O)O)s3)(C(=O)O)CS[C@H]12.

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

The InChIKey is CINYXIFLWJYGQE-BCIJWEBZSA-N. The full InChI is InChI=1S/C12H16N4O6S5/c13-6-7(17)16-3-12(9(18)19,4-24-8(6)16)5-25-11-15-14-10(26-11)23-1-2-27(20,21)22/h6,8H,1-5,13H2,(H,18,19)(H,20,21,22)/t6?,8-,12?/m1/s1.

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

(6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 472.62 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88683640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).