(5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione

C44H50N4O8S2 — CID 158706738

About (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 158706738) has the molecular formula C44H50N4O8S2 and a molecular weight of 827.04 g/mol. Its IUPAC name is (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 158706738
• Molecular Formula: C44H50N4O8S2
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.31
• IUPAC Name: (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2nc(COC3CCCC(/C=C4/SC(=O)NC4=O)C3)c(C)o2)cc1.Cc1ccc(-c2nc(COC3CCCC(CC4SC(=O)NC4=O)C3)c(C)o2)cc1
• InChI: InChI=1S/C22H26N2O4S.C22H24N2O4S/c2*1-13-6-8-16(9-7-13)21-23-18(14(2)28-21)12-27-17-5-3-4-15(10-17)11-19-20(25)24-22(26)29-19/h6-9,15,17,19H,3-5,10-12H2,1-2H3,(H,24,25,26);6-9,11,15,17H,3-5,10,12H2,1-2H3,(H,24,25,26)/b;19-11+
• InChIKey: IIEXUMJBYZGUIW-RZPUWWFNSA-N
• XLogP: 9.68
• TPSA: 162.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.04
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione (CID 158706738) is (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2nc(COC3CCCC(/C=C4/SC(=O)NC4=O)C3)c(C)o2)cc1.Cc1ccc(-c2nc(COC3CCCC(CC4SC(=O)NC4=O)C3)c(C)o2)cc1.

What is the InChIKey of (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is IIEXUMJBYZGUIW-RZPUWWFNSA-N. The full InChI is InChI=1S/C22H26N2O4S.C22H24N2O4S/c2*1-13-6-8-16(9-7-13)21-23-18(14(2)28-21)12-27-17-5-3-4-15(10-17)11-19-20(25)24-22(26)29-19/h6-9,15,17,19H,3-5,10-12H2,1-2H3,(H,24,25,26);6-9,11,15,17H,3-5,10,12H2,1-2H3,(H,24,25,26)/b;19-11+.

What are the key properties of (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 827.04 g/mol, XLogP of 9.68, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158706738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).