(6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H22N10O6S2 — CID 139661865

About (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139661865) has the molecular formula C22H22N10O6S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139661865
• Molecular Formula: C22H22N10O6S2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.12
• IUPAC Name: (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OC2CCOC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4cc(N)n5ncccc54)CS[C@H]23)ns1
• InChI: InChI=1S/C22H22N10O6S2/c23-12-7-30(13-2-1-4-25-32(12)13)6-10-9-39-20-15(19(34)31(20)16(10)21(35)36)26-18(33)14(17-27-22(24)40-29-17)28-38-11-3-5-37-8-11/h1-2,4,7,11,15,20H,3,5-6,8-9H2,(H5-,23,24,25,26,27,29,33,35,36)/b28-14-/t11?,15-,20-/m1/s1
• InChIKey: FESXQHFENSJHFS-DNTJDDRJSA-N
• XLogP: -2.75
• TPSA: 219.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139661865) is (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OC2CCOC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4cc(N)n5ncccc54)CS[C@H]23)ns1.

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

The InChIKey is FESXQHFENSJHFS-DNTJDDRJSA-N. The full InChI is InChI=1S/C22H22N10O6S2/c23-12-7-30(13-2-1-4-25-32(12)13)6-10-9-39-20-15(19(34)31(20)16(10)21(35)36)26-18(33)14(17-27-22(24)40-29-17)28-38-11-3-5-37-8-11/h1-2,4,7,11,15,20H,3,5-6,8-9H2,(H5-,23,24,25,26,27,29,33,35,36)/b28-14-/t11?,15-,20-/m1/s1.

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

(6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 586.62 g/mol, XLogP of -2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(3-aminoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(oxolan-3-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139661865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).