(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H22N10O6S2 — CID 139661847

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139661847) has the molecular formula C24H22N10O6S2 and a molecular weight of 610.64 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139661847
• Molecular Formula: C24H22N10O6S2
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.12
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OC2C=CCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4cc(NC=O)n5ncccc54)CS[C@H]23)ns1
• InChI: InChI=1S/C24H22N10O6S2/c25-24-29-19(31-42-24)16(30-40-13-4-1-2-5-13)20(36)28-17-21(37)33-18(23(38)39)12(10-41-22(17)33)8-32-9-14(26-11-35)34-15(32)6-3-7-27-34/h1,3-4,6-7,9,11,13,17,22H,2,5,8,10H2,(H4-,25,26,27,28,29,31,35,36,38,39)/b30-16-/t13?,17-,22-/m1/s1
• InChIKey: UAUKZMLDGIVIJJ-CKCRNWDQSA-N
• XLogP: -1.83
• TPSA: 213.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139661847) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OC2C=CCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4cc(NC=O)n5ncccc54)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UAUKZMLDGIVIJJ-CKCRNWDQSA-N. The full InChI is InChI=1S/C24H22N10O6S2/c25-24-29-19(31-42-24)16(30-40-13-4-1-2-5-13)20(36)28-17-21(37)33-18(23(38)39)12(10-41-22(17)33)8-32-9-14(26-11-35)34-15(32)6-3-7-27-34/h1,3-4,6-7,9,11,13,17,22H,2,5,8,10H2,(H4-,25,26,27,28,29,31,35,36,38,39)/b30-16-/t13?,17-,22-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 610.64 g/mol, XLogP of -1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139661847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).