(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H27N7O7S2 — CID 173409568

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173409568) has the molecular formula C24H27N7O7S2 and a molecular weight of 589.66 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173409568
• Molecular Formula: C24H27N7O7S2
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.14
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CON=C(C(=O)NC1C(=O)N2CC(C=Cc3cccnc3)(C(=O)O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C24H27N7O7S2/c1-23(2,3)38-14(32)10-37-29-15(17-28-22(25)40-30-17)18(33)27-16-19(34)31-11-24(21(35)36,12-39-20(16)31)7-6-13-5-4-8-26-9-13/h4-9,16,20H,10-12H2,1-3H3,(H,27,33)(H,35,36)(H2,25,28,30)/t16?,20-,24?/m1/s1
• InChIKey: BFAUWDQILFRZRG-HYSRAYMDSA-N
• XLogP: 0.76
• TPSA: 199.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173409568) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)OC(=O)CON=C(C(=O)NC1C(=O)N2CC(C=Cc3cccnc3)(C(=O)O)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is BFAUWDQILFRZRG-HYSRAYMDSA-N. The full InChI is InChI=1S/C24H27N7O7S2/c1-23(2,3)38-14(32)10-37-29-15(17-28-22(25)40-30-17)18(33)27-16-19(34)31-11-24(21(35)36,12-39-20(16)31)7-6-13-5-4-8-26-9-13/h4-9,16,20H,10-12H2,1-3H3,(H,27,33)(H,35,36)(H2,25,28,30)/t16?,20-,24?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 589.66 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173409568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).