ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate

C29H30N2O6S — CID 11706472

About ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate

ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate (PubChem CID 11706472) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 11706472
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOC(=O)CCCN1C(=O)SC(Cc2ccc(C(=O)CCc3nc(-c4ccccc4)oc3C)cc2)C1=O
• InChI: InChI=1S/C29H30N2O6S/c1-3-36-26(33)10-7-17-31-28(34)25(38-29(31)35)18-20-11-13-21(14-12-20)24(32)16-15-23-19(2)37-27(30-23)22-8-5-4-6-9-22/h4-6,8-9,11-14,25H,3,7,10,15-18H2,1-2H3
• InChIKey: BZICYBJMKIGYGV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 106.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate (CID 11706472) is ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)SC(Cc2ccc(C(=O)CCc3nc(-c4ccccc4)oc3C)cc2)C1=O.

What is the InChIKey of ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is BZICYBJMKIGYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-3-36-26(33)10-7-17-31-28(34)25(38-29(31)35)18-20-11-13-21(14-12-20)24(32)16-15-23-19(2)37-27(30-23)22-8-5-4-6-9-22/h4-6,8-9,11-14,25H,3,7,10,15-18H2,1-2H3.

What are the key properties of ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate?

ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 534.63 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 11706472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).