[(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate

C28H30N2O8S — CID 19822205

About [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate

[(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate (PubChem CID 19822205) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate.

Molecular Properties

• Compound Name: [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate
• PubChem CID: 19822205
• Molecular Formula: C28H30N2O8S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.17
• IUPAC Name: [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate
• SMILES: CC(=O)O/N=C1\CC(C)(COc2ccc(CC3SC(=O)NC3=O)cc2)Oc2c(C)c(C)c(OC(C)=O)c(C)c21
• InChI: InChI=1S/C28H30N2O8S/c1-14-15(2)25-23(16(3)24(14)36-17(4)31)21(30-38-18(5)32)12-28(6,37-25)13-35-20-9-7-19(8-10-20)11-22-26(33)29-27(34)39-22/h7-10,22H,11-13H2,1-6H3,(H,29,33,34)/b30-21+
• InChIKey: LOSQGFBIMIZGPX-MWAVMZGNSA-N
• XLogP: 4.32
• TPSA: 129.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?

The IUPAC name of [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate (CID 19822205) is [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate.

What is the SMILES notation for [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?

The canonical SMILES for [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate is CC(=O)O/N=C1\CC(C)(COc2ccc(CC3SC(=O)NC3=O)cc2)Oc2c(C)c(C)c(OC(C)=O)c(C)c21.

What is the InChIKey of [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?

The InChIKey is LOSQGFBIMIZGPX-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-14-15(2)25-23(16(3)24(14)36-17(4)31)21(30-38-18(5)32)12-28(6,37-25)13-35-20-9-7-19(8-10-20)11-22-26(33)29-27(34)39-22/h7-10,22H,11-13H2,1-6H3,(H,29,33,34)/b30-21+.

What are the key properties of [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?

[(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate has a molecular weight of 554.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-4-acetyloxyimino-2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate is sourced from PubChem (CID 19822205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).