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

C21H20N10O7S2 — CID 10579257

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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 10579257) has the molecular formula C21H20N10O7S2 and a molecular weight of 588.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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: 10579257
• Molecular Formula: C21H20N10O7S2
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.10
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(C(N)=O)ccc43)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C21H20N10O7S2/c1-37-8-38-27-12(16-25-21(23)40-28-16)17(33)24-13-18(34)31-14(20(35)36)9(7-39-19(13)31)6-29-4-5-30-11(29)3-2-10(26-30)15(22)32/h2-5,13,19H,6-8H2,1H3,(H5-,22,23,24,25,28,32,33,35,36)/b27-12-/t13-,19-/m1/s1
• InChIKey: DWTGEYNLIOJRFW-KQUDGDNTSA-N
• XLogP: -3.42
• TPSA: 236.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10579257) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(C(N)=O)ccc43)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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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 DWTGEYNLIOJRFW-KQUDGDNTSA-N. The full InChI is InChI=1S/C21H20N10O7S2/c1-37-8-38-27-12(16-25-21(23)40-28-16)17(33)24-13-18(34)31-14(20(35)36)9(7-39-19(13)31)6-29-4-5-30-11(29)3-2-10(26-30)15(22)32/h2-5,13,19H,6-8H2,1H3,(H5-,22,23,24,25,28,32,33,35,36)/b27-12-/t13-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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 588.59 g/mol, XLogP of -3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 15 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-(methoxymethoxyimino)acetyl]amino]-3-[(6-carbamoylimidazo[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 10579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).