1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C24H32N6O11S3 — CID 173402032

About 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173402032) has the molecular formula C24H32N6O11S3 and a molecular weight of 676.75 g/mol. Its IUPAC name is 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173402032
• Molecular Formula: C24H32N6O11S3
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.13
• IUPAC Name: 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CCC(=O)OC(C)OC(=O)CON=C(C(=O)NC1C(=O)N2CC(SC)(C(=O)OC(C)OC(=O)CC)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C24H32N6O11S3/c1-6-13(31)38-11(3)40-15(33)8-37-28-16(18-27-23(25)44-29-18)19(34)26-17-20(35)30-9-24(42-5,10-43-21(17)30)22(36)41-12(4)39-14(32)7-2/h11-12,17,21H,6-10H2,1-5H3,(H,26,34)(H2,25,27,29)/t11?,12?,17?,21-,24?/m1/s1
• InChIKey: KWEFZCDYAYVMED-XXWJWQIYSA-N
• XLogP: 0.03
• TPSA: 228.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173402032) is 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCC(=O)OC(C)OC(=O)CON=C(C(=O)NC1C(=O)N2CC(SC)(C(=O)OC(C)OC(=O)CC)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is KWEFZCDYAYVMED-XXWJWQIYSA-N. The full InChI is InChI=1S/C24H32N6O11S3/c1-6-13(31)38-11(3)40-15(33)8-37-28-16(18-27-23(25)44-29-18)19(34)26-17-20(35)30-9-24(42-5,10-43-21(17)30)22(36)41-12(4)39-14(32)7-2/h11-12,17,21H,6-10H2,1-5H3,(H,26,34)(H2,25,27,29)/t11?,12?,17?,21-,24?/m1/s1.

What are the key properties of 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 676.75 g/mol, XLogP of 0.03, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propanoyloxyethyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-oxo-2-(1-propanoyloxyethoxy)ethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173402032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).