[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H23N5O7S2 — CID 88712596

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88712596) has the molecular formula C19H23N5O7S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88712596
• Molecular Formula: C19H23N5O7S2
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.10
• IUPAC Name: [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCC(=O)OC(C)(C)C)=CCS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H23N5O7S2/c1-19(2,3)31-11(25)7-30-17(28)10-5-6-32-16-13(15(27)24(10)16)22-14(26)12(23-29-4)9-8-33-18(20)21-9/h5,8,13,16H,6-7H2,1-4H3,(H2,20,21)(H,22,26)/b23-12-/t13?,16-/m1/s1
• InChIKey: VXAAHRYFKUFKJQ-UNLQRUDISA-N
• XLogP: 0.24
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88712596) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCC(=O)OC(C)(C)C)=CCS[C@H]12)c1csc(N)n1.

What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VXAAHRYFKUFKJQ-UNLQRUDISA-N. The full InChI is InChI=1S/C19H23N5O7S2/c1-19(2,3)31-11(25)7-30-17(28)10-5-6-32-16-13(15(27)24(10)16)22-14(26)12(23-29-4)9-8-33-18(20)21-9/h5,8,13,16H,6-7H2,1-4H3,(H2,20,21)(H,22,26)/b23-12-/t13?,16-/m1/s1.

What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88712596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).