(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid

C25H26N9O5S2+ — CID 10555472

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid (PubChem CID 10555472) has the molecular formula C25H26N9O5S2+ and a molecular weight of 596.68 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid
• PubChem CID: 10555472
• Molecular Formula: C25H26N9O5S2+
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.15
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid
• SMILES: C[n+]1ccn2nc(/C=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)c5nsc(N)n5)[C@H]4SC3)ccc21
• InChI: InChI=1S/C25H25N9O5S2/c1-32-10-11-33-16(32)9-8-14(29-33)7-6-13-12-40-23-18(22(36)34(23)19(13)24(37)38)27-21(35)17(20-28-25(26)41-31-20)30-39-15-4-2-3-5-15/h6-11,15,18,23H,2-5,12H2,1H3,(H3-,26,27,28,31,35,37,38)/p+1/b7-6-,30-17-/t18-,23-/m1/s1
• InChIKey: MLHMHRNARPKYKP-UULWNTIHSA-O
• XLogP: 0.71
• TPSA: 181.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	0.71
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-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid (CID 10555472) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid is C[n+]1ccn2nc(/C=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)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-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid?

The InChIKey is MLHMHRNARPKYKP-UULWNTIHSA-O. The full InChI is InChI=1S/C25H25N9O5S2/c1-32-10-11-33-16(32)9-8-14(29-33)7-6-13-12-40-23-18(22(36)34(23)19(13)24(37)38)27-21(35)17(20-28-25(26)41-31-20)30-39-15-4-2-3-5-15/h6-11,15,18,23H,2-5,12H2,1H3,(H3-,26,27,28,31,35,37,38)/p+1/b7-6-,30-17-/t18-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid has a molecular weight of 596.68 g/mol, XLogP of 0.71, 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-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-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-carboxylic acid is sourced from PubChem (CID 10555472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).