benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H27N3O6S2 — CID 54091610

About benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54091610) has the molecular formula C31H27N3O6S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54091610
• Molecular Formula: C31H27N3O6S2
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.13
• IUPAC Name: benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(C)(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
• InChI: InChI=1S/C31H27N3O6S2/c1-20(35)41-18-24-19-42-30-31(2,32-17-21-13-15-25(16-14-21)34(38)39)29(37)33(30)26(24)28(36)40-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,27,30H,18-19H2,1-2H3/b32-17+/t30-,31?/m1/s1
• InChIKey: MUGFORZHDZJOHS-XCWCRCHQSA-N
• XLogP: 5.55
• TPSA: 119.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54091610) is benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(C)(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MUGFORZHDZJOHS-XCWCRCHQSA-N. The full InChI is InChI=1S/C31H27N3O6S2/c1-20(35)41-18-24-19-42-30-31(2,32-17-21-13-15-25(16-14-21)34(38)39)29(37)33(30)26(24)28(36)40-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,27,30H,18-19H2,1-2H3/b32-17+/t30-,31?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54091610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).