(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H22F3N7O7S2 — CID 172973065

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172973065) has the molecular formula C23H22F3N7O7S2 and a molecular weight of 629.60 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172973065
• Molecular Formula: C23H22F3N7O7S2
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.10
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)C[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCN(C(=O)C(F)(F)F)C5)C4=O)CS[C@H]23)ns1
• InChI: InChI=1S/C23H22F3N7O7S2/c24-23(25,26)21(39)31-3-2-11(7-31)32-4-1-9(17(32)35)5-10-8-41-19-12(18(36)33(19)15(10)20(37)38)6-13(34)14(29-40)16-28-22(27)42-30-16/h5,11-12,19,40H,1-4,6-8H2,(H,37,38)(H2,27,28,30)/b9-5+,29-14+/t11-,12-,19-/m1/s1
• InChIKey: OVXZXWMLBYBDHR-NYVJHROASA-N
• XLogP: 0.45
• TPSA: 199.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172973065) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)C[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCN(C(=O)C(F)(F)F)C5)C4=O)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OVXZXWMLBYBDHR-NYVJHROASA-N. The full InChI is InChI=1S/C23H22F3N7O7S2/c24-23(25,26)21(39)31-3-2-11(7-31)32-4-1-9(17(32)35)5-10-8-41-19-12(18(36)33(19)15(10)20(37)38)6-13(34)14(29-40)16-28-22(27)42-30-16/h5,11-12,19,40H,1-4,6-8H2,(H,37,38)(H2,27,28,30)/b9-5+,29-14+/t11-,12-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 629.60 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172973065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).