2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate

C30H27NO8S — CID 143796673

About 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate

2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate (PubChem CID 143796673) has the molecular formula C30H27NO8S and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate
• PubChem CID: 143796673
• Molecular Formula: C30H27NO8S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate
• SMILES: CC(=O)OCCOc1ccc(-c2cccc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2)c(COC(C)=O)c1
• InChI: InChI=1S/C30H27NO8S/c1-19(32)36-12-13-37-26-10-11-27(24(16-26)18-38-20(2)33)23-5-3-4-22(14-23)17-39-25-8-6-21(7-9-25)15-28-29(34)31-30(35)40-28/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,31,34,35)/b28-15-
• InChIKey: FHTURNFYSHEUIV-MBTHVWNTSA-N
• XLogP: 5.26
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate?

The IUPAC name of 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate (CID 143796673) is 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate.

What is the SMILES notation for 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate?

The canonical SMILES for 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(-c2cccc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2)c(COC(C)=O)c1.

What is the InChIKey of 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate?

The InChIKey is FHTURNFYSHEUIV-MBTHVWNTSA-N. The full InChI is InChI=1S/C30H27NO8S/c1-19(32)36-12-13-37-26-10-11-27(24(16-26)18-38-20(2)33)23-5-3-4-22(14-23)17-39-25-8-6-21(7-9-25)15-28-29(34)31-30(35)40-28/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,31,34,35)/b28-15-.

What are the key properties of 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate?

2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate has a molecular weight of 561.61 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate is sourced from PubChem (CID 143796673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).