5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione

C34H34N2O5S — CID 87602800

About 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione

5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 87602800) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 87602800
• Molecular Formula: C34H34N2O5S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.22
• IUPAC Name: 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(-c2nc(CO[C@H]3CCC[C@@H](CCC4SC(=O)N(c5ccccc5)C4=O)C3)c(-c3ccccc3)o2)c1
• InChI: InChI=1S/C34H34N2O5S/c1-39-27-16-9-13-25(21-27)32-35-29(31(41-32)24-11-4-2-5-12-24)22-40-28-17-8-10-23(20-28)18-19-30-33(37)36(34(38)42-30)26-14-6-3-7-15-26/h2-7,9,11-16,21,23,28,30H,8,10,17-20,22H2,1H3/t23-,28-,30?/m0/s1
• InChIKey: MXZSYGLWCOAEII-VMZLPSRASA-N
• XLogP: 8.14
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 87602800) is 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione is COc1cccc(-c2nc(CO[C@H]3CCC[C@@H](CCC4SC(=O)N(c5ccccc5)C4=O)C3)c(-c3ccccc3)o2)c1.

What is the InChIKey of 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is MXZSYGLWCOAEII-VMZLPSRASA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-39-27-16-9-13-25(21-27)32-35-29(31(41-32)24-11-4-2-5-12-24)22-40-28-17-8-10-23(20-28)18-19-30-33(37)36(34(38)42-30)26-14-6-3-7-15-26/h2-7,9,11-16,21,23,28,30H,8,10,17-20,22H2,1H3/t23-,28-,30?/m0/s1.

What are the key properties of 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione?

5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 582.72 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87602800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).