methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C26H22N2O5S — CID 98390416

About methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 98390416) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 98390416
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(SC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C26H22N2O5S/c1-32-26(31)17-8-12-18(13-9-17)27-24(29)21-22(16-10-14-20(34-2)15-11-16)28(33-23(21)25(27)30)19-6-4-3-5-7-19/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: NMRMDEFPEGIYCU-DNVJHFABSA-N
• XLogP: 4.25
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
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 methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 98390416) is methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(SC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1.

What is the InChIKey of methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is NMRMDEFPEGIYCU-DNVJHFABSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-32-26(31)17-8-12-18(13-9-17)27-24(29)21-22(16-10-14-20(34-2)15-11-16)28(33-23(21)25(27)30)19-6-4-3-5-7-19/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1.

What are the key properties of methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 474.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 98390416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).