benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H29N7O5S2 — CID 88670574

About benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88670574) has the molecular formula C33H29N7O5S2 and a molecular weight of 667.77 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88670574
• Molecular Formula: C33H29N7O5S2
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.17
• IUPAC Name: benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/c3ccccn3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C33H29N7O5S2/c1-2-44-38-24(28-37-33(34)47-39-28)29(41)36-25-30(42)40-26(22(19-46-31(25)40)16-17-23-15-9-10-18-35-23)32(43)45-27(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,25,27,31H,2,19H2,1H3,(H,36,41)(H2,34,37,39)/b17-16+,38-24-/t25?,31-/m1/s1
• InChIKey: VOTIDXKXALROGU-ROVZRNOTSA-N
• XLogP: 3.96
• TPSA: 161.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	3.96
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 benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88670574) is benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/c3ccccn3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VOTIDXKXALROGU-ROVZRNOTSA-N. The full InChI is InChI=1S/C33H29N7O5S2/c1-2-44-38-24(28-37-33(34)47-39-28)29(41)36-25-30(42)40-26(22(19-46-31(25)40)16-17-23-15-9-10-18-35-23)32(43)45-27(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,25,27,31H,2,19H2,1H3,(H,36,41)(H2,34,37,39)/b17-16+,38-24-/t25?,31-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 667.77 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88670574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).