2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid

C28H31NO7S — CID 18658818

About 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid

2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid (PubChem CID 18658818) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid
• PubChem CID: 18658818
• Molecular Formula: C28H31NO7S
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1OC(C)(C)C(=O)O)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1)O2
• InChI: InChI=1S/C28H31NO7S/c1-15-16(2)23-20(17(3)22(15)35-27(4,5)25(31)32)11-12-28(6,36-23)14-34-19-9-7-18(8-10-19)13-21-24(30)29-26(33)37-21/h7-10,13H,11-12,14H2,1-6H3,(H,31,32)(H,29,30,33)/b21-13+
• InChIKey: GABJUEDTKYZPMY-FYJGNVAPSA-N
• XLogP: 5.34
• TPSA: 111.16 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	525.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid (CID 18658818) is 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid is Cc1c(C)c2c(c(C)c1OC(C)(C)C(=O)O)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1)O2.

What is the InChIKey of 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid?

The InChIKey is GABJUEDTKYZPMY-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-15-16(2)23-20(17(3)22(15)35-27(4,5)25(31)32)11-12-28(6,36-23)14-34-19-9-7-18(8-10-19)13-21-24(30)29-26(33)37-21/h7-10,13H,11-12,14H2,1-6H3,(H,31,32)(H,29,30,33)/b21-13+.

What are the key properties of 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid?

2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid has a molecular weight of 525.62 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 18658818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).