1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride

C24H28ClN8O8S2- — CID 172931546

About 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride

1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride (PubChem CID 172931546) has the molecular formula C24H28ClN8O8S2- and a molecular weight of 656.12 g/mol. Its IUPAC name is 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride
• PubChem CID: 172931546
• Molecular Formula: C24H28ClN8O8S2-
• Molecular Weight: 656.12 g/mol
• Exact Mass: 655.12
• IUPAC Name: 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride
• SMILES: CC(=O)OC(C)OC(=O)C1=C(/C=C2\CCN([C@@H]3CCNC3)C2=O)CS[C@@H]2[C@H](NC(=O)/C(=N\O)c3nsc(N)n3)C(=O)N12.[Cl-]
• InChI: InChI=1S/C24H28N8O8S2.ClH/c1-10(33)39-11(2)40-23(37)17-13(7-12-4-6-31(20(12)35)14-3-5-26-8-14)9-41-22-16(21(36)32(17)22)27-19(34)15(29-38)18-28-24(25)42-30-18;/h7,11,14,16,22,26,38H,3-6,8-9H2,1-2H3,(H,27,34)(H2,25,28,30);1H/p-1/b12-7+,29-15-;/t11?,14-,16-,22-;/m1./s1
• InChIKey: JNPSZUYFXSOVLL-MPEASWCLSA-M
• XLogP: -4.07
• TPSA: 218.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.12
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride?

The IUPAC name of 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride (CID 172931546) is 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride.

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

The canonical SMILES for 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride is CC(=O)OC(C)OC(=O)C1=C(/C=C2\CCN([C@@H]3CCNC3)C2=O)CS[C@@H]2[C@H](NC(=O)/C(=N\O)c3nsc(N)n3)C(=O)N12.[Cl-].

What is the InChIKey of 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride?

The InChIKey is JNPSZUYFXSOVLL-MPEASWCLSA-M. The full InChI is InChI=1S/C24H28N8O8S2.ClH/c1-10(33)39-11(2)40-23(37)17-13(7-12-4-6-31(20(12)35)14-3-5-26-8-14)9-41-22-16(21(36)32(17)22)27-19(34)15(29-38)18-28-24(25)42-30-18;/h7,11,14,16,22,26,38H,3-6,8-9H2,1-2H3,(H,27,34)(H2,25,28,30);1H/p-1/b12-7+,29-15-;/t11?,14-,16-,22-;/m1./s1.

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

1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride has a molecular weight of 656.12 g/mol, XLogP of -4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride is sourced from PubChem (CID 172931546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).