(3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H20ClN3O4S — CID 98351378

About (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98351378) has the molecular formula C27H20ClN3O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98351378
• Molecular Formula: C27H20ClN3O4S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.09
• IUPAC Name: (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4sc(=O)n(-c5ccccc5)c4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H20ClN3O4S/c1-16-12-14-18(15-13-16)30-25(32)20-21(31(35-22(20)26(30)33)19-10-6-3-7-11-19)23-24(28)29(27(34)36-23)17-8-4-2-5-9-17/h2-15,20-22H,1H3/t20-,21+,22-/m1/s1
• InChIKey: SLFHHAKBDIOKSZ-BHIFYINESA-N
• XLogP: 4.91
• TPSA: 71.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	4.91
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 (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98351378) is (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4sc(=O)n(-c5ccccc5)c4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1.

What is the InChIKey of (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is SLFHHAKBDIOKSZ-BHIFYINESA-N. The full InChI is InChI=1S/C27H20ClN3O4S/c1-16-12-14-18(15-13-16)30-25(32)20-21(31(35-22(20)26(30)33)19-10-6-3-7-11-19)23-24(28)29(27(34)36-23)17-8-4-2-5-9-17/h2-15,20-22H,1H3/t20-,21+,22-/m1/s1.

What are the key properties of (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 517.99 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98351378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).