1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H23N5O9S2 — CID 88618874

About 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88618874) has the molecular formula C21H23N5O9S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88618874
• Molecular Formula: C21H23N5O9S2
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.09
• IUPAC Name: 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC/C=C/C1=C(C(=O)OC(C)OC(C)=O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C21H23N5O9S2/c1-9(27)33-6-4-5-12-7-36-19-15(24-17(29)14(25-32)13-8-37-21(22)23-13)18(30)26(19)16(12)20(31)35-11(3)34-10(2)28/h4-5,8,11,15,19,32H,6-7H2,1-3H3,(H2,22,23)(H,24,29)/b5-4+,25-14-/t11?,15-,19+/m1/s1
• InChIKey: WRHGKTBETYOFCY-LMCHCQJLSA-N
• XLogP: 0.13
• TPSA: 199.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': '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 (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88618874) is 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC/C=C/C1=C(C(=O)OC(C)OC(C)=O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WRHGKTBETYOFCY-LMCHCQJLSA-N. The full InChI is InChI=1S/C21H23N5O9S2/c1-9(27)33-6-4-5-12-7-36-19-15(24-17(29)14(25-32)13-8-37-21(22)23-13)18(30)26(19)16(12)20(31)35-11(3)34-10(2)28/h4-5,8,11,15,19,32H,6-7H2,1-3H3,(H2,22,23)(H,24,29)/b5-4+,25-14-/t11?,15-,19+/m1/s1.

What are the key properties of 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 553.58 g/mol, XLogP of 0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (6S,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88618874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).