benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H23N7O3S2 — CID 70487404

About benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70487404) has the molecular formula C26H23N7O3S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70487404
• Molecular Formula: C26H23N7O3S2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.13
• IUPAC Name: benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1=C(CSc2cn[nH]n2)CS[C@@H]2C(Nc3ncc[nH]3)C(=O)N12
• InChI: InChI=1S/C26H23N7O3S2/c34-23-20(30-26-27-11-12-28-26)24-33(23)21(18(15-38-24)14-37-19-13-29-32-31-19)25(35)36-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20,22,24H,14-15H2,(H2,27,28,30)(H,29,31,32)/t20?,24-/m1/s1
• InChIKey: ZPFPILNLAHPECE-PIFIWZBESA-N
• XLogP: 3.60
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70487404) is benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CSc2cn[nH]n2)CS[C@@H]2C(Nc3ncc[nH]3)C(=O)N12.

What is the InChIKey of benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZPFPILNLAHPECE-PIFIWZBESA-N. The full InChI is InChI=1S/C26H23N7O3S2/c34-23-20(30-26-27-11-12-28-26)24-33(23)21(18(15-38-24)14-37-19-13-29-32-31-19)25(35)36-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20,22,24H,14-15H2,(H2,27,28,30)(H,29,31,32)/t20?,24-/m1/s1.

What are the key properties of benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 545.65 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70487404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).