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

C19H20N7O7S2+ — CID 88764725

About 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 88764725) has the molecular formula C19H20N7O7S2+ and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• PubChem CID: 88764725
• Molecular Formula: C19H20N7O7S2+
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.09
• IUPAC Name: 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• SMILES: NC1(/C(=N/OCC(=O)O)C(=O)NC2C(=O)N3C=C(C[n+]4ccc(C(=O)O)cc4)CS[C@H]23)N=CSN1
• InChI: InChI=1S/C19H19N7O7S2/c20-19(21-9-35-24-19)14(23-33-7-12(27)28)15(29)22-13-16(30)26-6-10(8-34-17(13)26)5-25-3-1-11(2-4-25)18(31)32/h1-4,6,9,13,17,24H,5,7-8,20H2,(H2-,22,27,28,29,31,32)/p+1/b23-14+/t13?,17-,19?/m1/s1
• InChIKey: AZCQZRDWUCZCCA-SXDRMSMBSA-O
• XLogP: -1.69
• TPSA: 199.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 88764725) is 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is NC1(/C(=N/OCC(=O)O)C(=O)NC2C(=O)N3C=C(C[n+]4ccc(C(=O)O)cc4)CS[C@H]23)N=CSN1.

What is the InChIKey of 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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 AZCQZRDWUCZCCA-SXDRMSMBSA-O. The full InChI is InChI=1S/C19H19N7O7S2/c20-19(21-9-35-24-19)14(23-33-7-12(27)28)15(29)22-13-16(30)26-6-10(8-34-17(13)26)5-25-3-1-11(2-4-25)18(31)32/h1-4,6,9,13,17,24H,5,7-8,20H2,(H2-,22,27,28,29,31,32)/p+1/b23-14+/t13?,17-,19?/m1/s1.

What are the key properties of 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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 522.55 g/mol, XLogP of -1.69, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]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 88764725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).