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

C29H46N2O5S — CID 142936362

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

ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 142936362) has the molecular formula C29H46N2O5S and a molecular weight of 534.76 g/mol. Its IUPAC name is ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 142936362
• Molecular Formula: C29H46N2O5S
• Molecular Weight: 534.76 g/mol
• Exact Mass: 534.31
• IUPAC Name: ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC.CC.CC.Cc1cccc(-c2nc(COC3CCCC(CC(O)C4SC(=O)NC4=O)C3)c(C)o2)c1
• InChI: InChI=1S/C23H28N2O5S.3C2H6/c1-13-5-3-7-16(9-13)22-24-18(14(2)30-22)12-29-17-8-4-6-15(10-17)11-19(26)20-21(27)25-23(28)31-20;3*1-2/h3,5,7,9,15,17,19-20,26H,4,6,8,10-12H2,1-2H3,(H,25,27,28);3*1-2H3
• InChIKey: ZLFRHRRIFXBPBL-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
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 ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (CID 142936362) is ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is CC.CC.CC.Cc1cccc(-c2nc(COC3CCCC(CC(O)C4SC(=O)NC4=O)C3)c(C)o2)c1.

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

The InChIKey is ZLFRHRRIFXBPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S.3C2H6/c1-13-5-3-7-16(9-13)22-24-18(14(2)30-22)12-29-17-8-4-6-15(10-17)11-19(26)20-21(27)25-23(28)31-20;3*1-2/h3,5,7,9,15,17,19-20,26H,4,6,8,10-12H2,1-2H3,(H,25,27,28);3*1-2H3.

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

ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 534.76 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142936362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).