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

C20H20N11O6S2+ — CID 135506903

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135506903) has the molecular formula C20H20N11O6S2+ and a molecular weight of 574.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135506903
• Molecular Formula: C20H20N11O6S2+
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.10
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNC(=O)Nc1ccc2n(cc[n+]2CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nsc(N)n4)[C@H]3SC2)n1
• InChI: InChI=1S/C20H19N11O6S2/c1-22-20(36)23-9-2-3-10-29(4-5-30(10)26-9)6-8-7-38-17-12(16(33)31(17)13(8)18(34)35)24-15(32)11(27-37)14-25-19(21)39-28-14/h2-5,12,17H,6-7H2,1H3,(H6-,21,22,23,24,25,26,28,32,34,35,36,37)/p+1/t12-,17-/m1/s1
• InChIKey: KBCSFQPYHBRQTG-SJKOYZFVSA-O
• XLogP: -1.58
• TPSA: 233.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135506903) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=O)Nc1ccc2n(cc[n+]2CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nsc(N)n4)[C@H]3SC2)n1.

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

The InChIKey is KBCSFQPYHBRQTG-SJKOYZFVSA-O. The full InChI is InChI=1S/C20H19N11O6S2/c1-22-20(36)23-9-2-3-10-29(4-5-30(10)26-9)6-8-7-38-17-12(16(33)31(17)13(8)18(34)35)24-15(32)11(27-37)14-25-19(21)39-28-14/h2-5,12,17H,6-7H2,1H3,(H6-,21,22,23,24,25,26,28,32,34,35,36,37)/p+1/t12-,17-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 574.59 g/mol, XLogP of -1.58, 7 rotatable bonds, 6 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-hydroxyiminoacetyl]amino]-3-[[6-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135506903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).