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

C21H23N11O5S2 — CID 139685808

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

(6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139685808) has the molecular formula C21H23N11O5S2 and a molecular weight of 573.62 g/mol. Its IUPAC name is (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139685808
• Molecular Formula: C21H23N11O5S2
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.13
• IUPAC Name: (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(NCCN)ccc43)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C21H23N11O5S2/c1-37-28-13(16-26-21(23)39-29-16)17(33)25-14-18(34)32-15(20(35)36)10(9-38-19(14)32)8-30-6-7-31-12(30)3-2-11(27-31)24-5-4-22/h2-3,6-7,14,19H,4-5,8-9,22H2,1H3,(H4-,23,24,25,26,27,29,33,35,36)/b28-13-/t14-,19-/m1/s1
• InChIKey: XHUFAFPHKXNOHD-NNJWLNHFSA-N
• XLogP: -3.12
• TPSA: 222.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	4
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-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139685808) is (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(NCCN)ccc43)CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is XHUFAFPHKXNOHD-NNJWLNHFSA-N. The full InChI is InChI=1S/C21H23N11O5S2/c1-37-28-13(16-26-21(23)39-29-16)17(33)25-14-18(34)32-15(20(35)36)10(9-38-19(14)32)8-30-6-7-31-12(30)3-2-11(27-31)24-5-4-22/h2-3,6-7,14,19H,4-5,8-9,22H2,1H3,(H4-,23,24,25,26,27,29,33,35,36)/b28-13-/t14-,19-/m1/s1.

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

(6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 573.62 g/mol, XLogP of -3.12, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[6-(2-aminoethylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139685808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).