(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N9O5S2+ — CID 139705490

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139705490) has the molecular formula C22H22N9O5S2+ and a molecular weight of 556.61 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139705490
• Molecular Formula: C22H22N9O5S2+
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.12
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC[n+]1ccn2nc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC)c5nsc(N)n5)[C@H]4SC3)ccc21
• InChI: InChI=1S/C22H21N9O5S2/c1-3-29-8-9-30-13(29)7-6-12(26-30)5-4-11-10-37-20-15(19(33)31(20)16(11)21(34)35)24-18(32)14(27-36-2)17-25-22(23)38-28-17/h4-9,15,20H,3,10H2,1-2H3,(H3-,23,24,25,28,32,34,35)/p+1/b5-4+,27-14-/t15-,20-/m1/s1
• InChIKey: KWWWJWOSABYCKD-JSAFAEBKSA-O
• XLogP: -0.12
• TPSA: 181.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139705490) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC[n+]1ccn2nc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC)c5nsc(N)n5)[C@H]4SC3)ccc21.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KWWWJWOSABYCKD-JSAFAEBKSA-O. The full InChI is InChI=1S/C22H21N9O5S2/c1-3-29-8-9-30-13(29)7-6-12(26-30)5-4-11-10-37-20-15(19(33)31(20)16(11)21(34)35)24-18(32)14(27-36-2)17-25-22(23)38-28-17/h4-9,15,20H,3,10H2,1-2H3,(H3-,23,24,25,28,32,34,35)/p+1/b5-4+,27-14-/t15-,20-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 556.61 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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-methoxyiminoacetyl]amino]-3-[(E)-2-(1-ethylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139705490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).