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

C26H17Cl2N3O4S — CID 98151362

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

(3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98151362) has the molecular formula C26H17Cl2N3O4S and a molecular weight of 538.41 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98151362
• Molecular Formula: C26H17Cl2N3O4S
• Molecular Weight: 538.41 g/mol
• Exact Mass: 537.03
• IUPAC Name: (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2sc(=O)n(-c3ccccc3)c2Cl)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H17Cl2N3O4S/c27-15-11-13-17(14-12-15)30-24(32)19-20(31(35-21(19)25(30)33)18-9-5-2-6-10-18)22-23(28)29(26(34)36-22)16-7-3-1-4-8-16/h1-14,19-21H/t19-,20-,21+/m1/s1
• InChIKey: JBLXWAXDZJLTKI-NJYVYQBISA-N
• XLogP: 5.26
• TPSA: 71.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	5.26
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 (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98151362) is (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2sc(=O)n(-c3ccccc3)c2Cl)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is JBLXWAXDZJLTKI-NJYVYQBISA-N. The full InChI is InChI=1S/C26H17Cl2N3O4S/c27-15-11-13-17(14-12-15)30-24(32)19-20(31(35-21(19)25(30)33)18-9-5-2-6-10-18)22-23(28)29(26(34)36-22)16-7-3-1-4-8-16/h1-14,19-21H/t19-,20-,21+/m1/s1.

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

(3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 538.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).