1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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

C23H23N6O5S2+ — CID 131713028

About 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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-[[2-(2-amino-1,3-thiazol-4-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 131713028) has the molecular formula C23H23N6O5S2+ and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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-[[2-(2-amino-1,3-thiazol-4-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: 131713028
• Molecular Formula: C23H23N6O5S2+
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.12
• IUPAC Name: 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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(=NOC2C=CCC2)C(=O)NC2C(=O)N3C=C(C[n+]4ccc(C(=O)O)cc4)CS[C@H]23)cs1
• InChI: InChI=1S/C23H22N6O5S2/c24-23-25-16(12-36-23)17(27-34-15-3-1-2-4-15)19(30)26-18-20(31)29-10-13(11-35-21(18)29)9-28-7-5-14(6-8-28)22(32)33/h1,3,5-8,10,12,15,18,21H,2,4,9,11H2,(H3-,24,25,26,30,32,33)/p+1/t15?,18?,21-/m1/s1
• InChIKey: LLXAHDDZGRAWJD-ZYKWQNGHSA-O
• XLogP: 1.13
• TPSA: 151.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[2-(2-amino-1,3-thiazol-4-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-[[2-(2-amino-1,3-thiazol-4-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 131713028) is 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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-[[2-(2-amino-1,3-thiazol-4-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-[[2-(2-amino-1,3-thiazol-4-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(=NOC2C=CCC2)C(=O)NC2C(=O)N3C=C(C[n+]4ccc(C(=O)O)cc4)CS[C@H]23)cs1.

What is the InChIKey of 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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 LLXAHDDZGRAWJD-ZYKWQNGHSA-O. The full InChI is InChI=1S/C23H22N6O5S2/c24-23-25-16(12-36-23)17(27-34-15-3-1-2-4-15)19(30)26-18-20(31)29-10-13(11-35-21(18)29)9-28-7-5-14(6-8-28)22(32)33/h1,3,5-8,10,12,15,18,21H,2,4,9,11H2,(H3-,24,25,26,30,32,33)/p+1/t15?,18?,21-/m1/s1.

What are the key properties of 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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-[[2-(2-amino-1,3-thiazol-4-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 527.61 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-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 131713028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).