benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C29H24N2O7S — CID 22789309

About benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22789309) has the molecular formula C29H24N2O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 22789309
• Molecular Formula: C29H24N2O7S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.13
• IUPAC Name: benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC1(O)CS(=O)[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H24N2O7S/c1-29(36)16-39(37)27-21(30-24(32)19-14-8-9-15-20(19)25(30)33)26(34)31(27)23(29)28(35)38-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-23,27,36H,16H2,1H3/t21?,23?,27-,29?,39?/m0/s1
• InChIKey: JDELFIGFROTGCW-FKJYPUDSSA-N
• XLogP: 2.03
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22789309) is benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC1(O)CS(=O)[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is JDELFIGFROTGCW-FKJYPUDSSA-N. The full InChI is InChI=1S/C29H24N2O7S/c1-29(36)16-39(37)27-21(30-24(32)19-14-8-9-15-20(19)25(30)33)26(34)31(27)23(29)28(35)38-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-23,27,36H,16H2,1H3/t21?,23?,27-,29?,39?/m0/s1.

What are the key properties of benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22789309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).