(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16N6O7S2 — CID 88678628

About (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88678628) has the molecular formula C15H16N6O7S2 and a molecular weight of 456.46 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88678628
• Molecular Formula: C15H16N6O7S2
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.05
• IUPAC Name: (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C15H16N6O7S2/c1-15(2,13(26)27)28-19-6(8-18-14(16)30-20-8)9(22)17-7-10(23)21-5(12(24)25)3-4-29-11(7)21/h3,7,11H,4H2,1-2H3,(H,17,22)(H,24,25)(H,26,27)(H2,16,18,20)/b19-6+/t7?,11-/m1/s1
• InChIKey: WFQWNBMZZRQRNV-RZVPTOLDSA-N
• XLogP: -0.93
• TPSA: 197.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88678628) is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WFQWNBMZZRQRNV-RZVPTOLDSA-N. The full InChI is InChI=1S/C15H16N6O7S2/c1-15(2,13(26)27)28-19-6(8-18-14(16)30-20-8)9(22)17-7-10(23)21-5(12(24)25)3-4-29-11(7)21/h3,7,11H,4H2,1-2H3,(H,17,22)(H,24,25)(H,26,27)(H2,16,18,20)/b19-6+/t7?,11-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88678628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).