(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N6O8S3 — CID 88600914

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88600914) has the molecular formula C22H22N6O8S3 and a molecular weight of 594.65 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88600914
• Molecular Formula: C22H22N6O8S3
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.07
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/OS(=O)(=O)c3ccc(C)cc3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C22H22N6O8S3/c1-3-35-26-14(17-25-22(23)38-27-17)18(29)24-15-19(30)28-16(21(31)32)12(10-37-20(15)28)8-9-36-39(33,34)13-6-4-11(2)5-7-13/h4-9,15,20H,3,10H2,1-2H3,(H,24,29)(H,31,32)(H2,23,25,27)/b9-8+,26-14-/t15?,20-/m1/s1
• InChIKey: VTEGOBZXUGYBOW-WCHXSFPASA-N
• XLogP: 0.83
• TPSA: 203.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88600914) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/OS(=O)(=O)c3ccc(C)cc3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VTEGOBZXUGYBOW-WCHXSFPASA-N. The full InChI is InChI=1S/C22H22N6O8S3/c1-3-35-26-14(17-25-22(23)38-27-17)18(29)24-15-19(30)28-16(21(31)32)12(10-37-20(15)28)8-9-36-39(33,34)13-6-4-11(2)5-7-13/h4-9,15,20H,3,10H2,1-2H3,(H,24,29)(H,31,32)(H2,23,25,27)/b9-8+,26-14-/t15?,20-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-2-(4-methylphenyl)sulfonyloxyethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88600914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).