(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H23N9O5S2 — CID 10650690

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10650690) has the molecular formula C23H23N9O5S2 and a molecular weight of 569.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10650690
• Molecular Formula: C23H23N9O5S2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc4n(cc[n+]4C)n3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C23H23N9O5S2/c1-11(2)37-28-15(18-26-23(24)39-29-18)19(33)25-16-20(34)32-17(22(35)36)12(10-38-21(16)32)4-5-13-6-7-14-30(3)8-9-31(14)27-13/h4-9,11,16,21H,10H2,1-3H3,(H3-,24,25,26,29,33,35,36)/b5-4+,28-15-/t16-,21-/m1/s1
• InChIKey: BLJWFBZWGJTUIF-XPXDUDIISA-N
• XLogP: -1.16
• TPSA: 184.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10650690) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc4n(cc[n+]4C)n3)CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is BLJWFBZWGJTUIF-XPXDUDIISA-N. The full InChI is InChI=1S/C23H23N9O5S2/c1-11(2)37-28-15(18-26-23(24)39-29-18)19(33)25-16-20(34)32-17(22(35)36)12(10-38-21(16)32)4-5-13-6-7-14-30(3)8-9-31(14)27-13/h4-9,11,16,21H,10H2,1-3H3,(H3-,24,25,26,29,33,35,36)/b5-4+,28-15-/t16-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 569.63 g/mol, XLogP of -1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 13 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-propan-2-yloxyiminoacetyl]amino]-3-[(E)-2-(1-methylimidazo[1,2-b]pyridazin-1-ium-6-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10650690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).