(6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N7O8S2+ — CID 88514666

About (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88514666) has the molecular formula C20H24N7O8S2+ and a molecular weight of 554.59 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88514666
• Molecular Formula: C20H24N7O8S2+
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.11
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N+]45CCC(O)(CC4)C5)CS[C@@H]23)ns1
• InChI: InChI=1S/C20H23N7O8S2/c21-19-23-14(25-37-19)11(24-35-6-10(28)29)15(30)22-12-16(31)26-13(18(32)33)9(7-36-17(12)26)5-27-3-1-20(34,8-27)2-4-27/h12,17,34H,1-8H2,(H4-,21,22,23,25,28,29,30,32,33)/p+1/b24-11-/t12-,17+,20?,27?/m1/s1
• InChIKey: OLJMOVCWLMKMTD-XUDRJWTOSA-O
• XLogP: -1.98
• TPSA: 217.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88514666) is (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N+]45CCC(O)(CC4)C5)CS[C@@H]23)ns1.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OLJMOVCWLMKMTD-XUDRJWTOSA-O. The full InChI is InChI=1S/C20H23N7O8S2/c21-19-23-14(25-37-19)11(24-35-6-10(28)29)15(30)22-12-16(31)26-13(18(32)33)9(7-36-17(12)26)5-27-3-1-20(34,8-27)2-4-27/h12,17,34H,1-8H2,(H4-,21,22,23,25,28,29,30,32,33)/p+1/b24-11-/t12-,17+,20?,27?/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 554.59 g/mol, XLogP of -1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).