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

C28H28BrNO8S — CID 73003154

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

4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 73003154) has the molecular formula C28H28BrNO8S and a molecular weight of 618.50 g/mol. Its IUPAC name is 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 73003154
• Molecular Formula: C28H28BrNO8S
• Molecular Weight: 618.50 g/mol
• Exact Mass: 617.07
• IUPAC Name: 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2
• InChI: InChI=1S/C28H28BrNO8S/c1-14-15(2)25-18(16(3)24(14)37-23(33)8-7-22(31)32)9-10-28(4,38-25)13-36-20-6-5-17(11-19(20)29)12-21-26(34)30-27(35)39-21/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,32)(H,30,34,35)
• InChIKey: UPEFDIDCUKOWCC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid (CID 73003154) is 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2.

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

The InChIKey is UPEFDIDCUKOWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO8S/c1-14-15(2)25-18(16(3)24(14)37-23(33)8-7-22(31)32)9-10-28(4,38-25)13-36-20-6-5-17(11-19(20)29)12-21-26(34)30-27(35)39-21/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,32)(H,30,34,35).

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

4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 618.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 73003154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).