5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid

C17H15N7O8S3 — CID 54446969

About 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 54446969) has the molecular formula C17H15N7O8S3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid
• PubChem CID: 54446969
• Molecular Formula: C17H15N7O8S3
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.01
• IUPAC Name: 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C(=O)O)o3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H15N7O8S3/c1-31-23-7(6-4-34-16(18)19-6)10(25)20-8-12(26)24-9(14(27)28)5(2-33-13(8)24)3-35-17-22-21-11(32-17)15(29)30/h4,8,13H,2-3H2,1H3,(H2,18,19)(H,20,25)(H,27,28)(H,29,30)/t8-,13+/m1/s1
• InChIKey: WSFAFIHRVURTKT-OQPBUACISA-N
• XLogP: -0.31
• TPSA: 223.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid?

The IUPAC name of 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 54446969) is 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid.

What is the SMILES notation for 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid?

The canonical SMILES for 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C(=O)O)o3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid?

The InChIKey is WSFAFIHRVURTKT-OQPBUACISA-N. The full InChI is InChI=1S/C17H15N7O8S3/c1-31-23-7(6-4-34-16(18)19-6)10(25)20-8-12(26)24-9(14(27)28)5(2-33-13(8)24)3-35-17-22-21-11(32-17)15(29)30/h4,8,13H,2-3H2,1H3,(H2,18,19)(H,20,25)(H,27,28)(H,29,30)/t8-,13+/m1/s1.

What are the key properties of 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid?

5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 541.55 g/mol, XLogP of -0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 54446969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).