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

C23H25N8O6S2+ — CID 54221276

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

1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 54221276) has the molecular formula C23H25N8O6S2+ and a molecular weight of 573.64 g/mol. Its IUPAC name is 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-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-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• PubChem CID: 54221276
• Molecular Formula: C23H25N8O6S2+
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.13
• IUPAC Name: 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CCCC2)C(=O)NC2C(=O)N3C(CN=O)=C(C[n+]4ccc(C(=O)O)cc4)CS[C@@H]23)ns1
• InChI: InChI=1S/C23H24N8O6S2/c24-23-27-18(29-39-23)16(28-37-14-3-1-2-4-14)19(32)26-17-20(33)31-15(9-25-36)13(11-38-21(17)31)10-30-7-5-12(6-8-30)22(34)35/h5-8,14,17,21H,1-4,9-11H2,(H3-,24,26,27,29,32,34,35)/p+1/t17?,21-/m0/s1
• InChIKey: QCTPHICJHYEAJC-LFABVHOISA-O
• XLogP: 0.89
• TPSA: 193.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	0.89
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 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-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-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 54221276) is 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-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-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-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-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is Nc1nc(C(=NOC2CCCC2)C(=O)NC2C(=O)N3C(CN=O)=C(C[n+]4ccc(C(=O)O)cc4)CS[C@@H]23)ns1.

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

The InChIKey is QCTPHICJHYEAJC-LFABVHOISA-O. The full InChI is InChI=1S/C23H24N8O6S2/c24-23-27-18(29-39-23)16(28-37-14-3-1-2-4-14)19(32)26-17-20(33)31-15(9-25-36)13(11-38-21(17)31)10-30-7-5-12(6-8-30)22(34)35/h5-8,14,17,21H,1-4,9-11H2,(H3-,24,26,27,29,32,34,35)/p+1/t17?,21-/m0/s1.

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

1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-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 573.64 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-2-(nitrosomethyl)-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 54221276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).