[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H35N5O9S2 — CID 19790091

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 19790091) has the molecular formula C35H35N5O9S2 and a molecular weight of 733.83 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-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] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 19790091
• Molecular Formula: C35H35N5O9S2
• Molecular Weight: 733.83 g/mol
• Exact Mass: 733.19
• IUPAC Name: [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(N)n3)C2SC1
• InChI: InChI=1S/C35H35N5O9S2/c1-5-20-18-50-32-27(31(44)40(32)28(20)33(45)46-16-25(42)49-35(2,3)4)38-30(43)26(23-19-51-34(36)37-23)39-47-17-24(41)48-29(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-15,19,27,29,32H,1,16-18H2,2-4H3,(H2,36,37)(H,38,43)/b39-26+
• InChIKey: CRSXRPVOWXJHPK-JBFMKSPFSA-N
• XLogP: 3.50
• TPSA: 188.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.83
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-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] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 19790091) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-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] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-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] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(N)n3)C2SC1.

What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CRSXRPVOWXJHPK-JBFMKSPFSA-N. The full InChI is InChI=1S/C35H35N5O9S2/c1-5-20-18-50-32-27(31(44)40(32)28(20)33(45)46-16-25(42)49-35(2,3)4)38-30(43)26(23-19-51-34(36)37-23)39-47-17-24(41)48-29(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-15,19,27,29,32H,1,16-18H2,2-4H3,(H2,36,37)(H,38,43)/b39-26+.

What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 733.83 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 19790091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).