1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

C22H22N7O5S2+ — CID 88712813

About 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 88712813) has the molecular formula C22H22N7O5S2+ and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• PubChem CID: 88712813
• Molecular Formula: C22H22N7O5S2+
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.11
• IUPAC Name: 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2C=CCC2)C(=O)NC2C(=O)N3C=C(C[n+]4ccc(C(=O)O)cc4)CS[C@H]23)ns1
• InChI: InChI=1S/C22H21N7O5S2/c23-22-25-17(27-36-22)15(26-34-14-3-1-2-4-14)18(30)24-16-19(31)29-10-12(11-35-20(16)29)9-28-7-5-13(6-8-28)21(32)33/h1,3,5-8,10,14,16,20H,2,4,9,11H2,(H3-,23,24,25,27,30,32,33)/p+1/b26-15-/t14?,16?,20-/m1/s1
• InChIKey: ZTKWXZJPBTVGGG-JQSMHETJSA-O
• XLogP: 0.53
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The IUPAC name of 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 88712813) is 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

What is the SMILES notation for 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The canonical SMILES for 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is Nc1nc(/C(=N/OC2C=CCC2)C(=O)NC2C(=O)N3C=C(C[n+]4ccc(C(=O)O)cc4)CS[C@H]23)ns1.

What is the InChIKey of 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The InChIKey is ZTKWXZJPBTVGGG-JQSMHETJSA-O. The full InChI is InChI=1S/C22H21N7O5S2/c23-22-25-17(27-36-22)15(26-34-14-3-1-2-4-14)18(30)24-16-19(31)29-10-12(11-35-20(16)29)9-28-7-5-13(6-8-28)21(32)33/h1,3,5-8,10,14,16,20H,2,4,9,11H2,(H3-,23,24,25,27,30,32,33)/p+1/b26-15-/t14?,16?,20-/m1/s1.

What are the key properties of 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 528.60 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 88712813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).