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

C29H24ClN3O5S — CID 98692811

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

(3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98692811) has the molecular formula C29H24ClN3O5S and a molecular weight of 562.05 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98692811
• Molecular Formula: C29H24ClN3O5S
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.11
• IUPAC Name: (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4sc(=O)n(-c5ccccc5)c4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H24ClN3O5S/c1-2-17-37-21-15-13-19(14-16-21)32-27(34)22-23(33(38-24(22)28(32)35)20-11-7-4-8-12-20)25-26(30)31(29(36)39-25)18-9-5-3-6-10-18/h3-16,22-24H,2,17H2,1H3/t22-,23-,24+/m0/s1
• InChIKey: KYLSEIXLSCTXTH-KMDXXIMOSA-N
• XLogP: 5.39
• TPSA: 81.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98692811) is (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(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,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is KYLSEIXLSCTXTH-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H24ClN3O5S/c1-2-17-37-21-15-13-19(14-16-21)32-27(34)22-23(33(38-24(22)28(32)35)20-11-7-4-8-12-20)25-26(30)31(29(36)39-25)18-9-5-3-6-10-18/h3-16,22-24H,2,17H2,1H3/t22-,23-,24+/m0/s1.

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

(3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 562.05 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98692811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).