3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C27H20BrClN2O7S — CID 126247237

About 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126247237) has the molecular formula C27H20BrClN2O7S and a molecular weight of 631.89 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126247237
• Molecular Formula: C27H20BrClN2O7S
• Molecular Weight: 631.89 g/mol
• Exact Mass: 629.99
• IUPAC Name: 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H20BrClN2O7S/c1-37-21-11-16(10-18(28)24(21)38-14-15-5-4-6-17(9-15)26(34)35)12-22-25(33)31(27(36)39-22)13-23(32)30-20-8-3-2-7-19(20)29/h2-12H,13-14H2,1H3,(H,30,32)(H,34,35)/b22-12+
• InChIKey: NBHMGBDXTCFOMB-WSDLNYQXSA-N
• XLogP: 6.06
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.89
LogP ≤ 5	6.06
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 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126247237) is 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is NBHMGBDXTCFOMB-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H20BrClN2O7S/c1-37-21-11-16(10-18(28)24(21)38-14-15-5-4-6-17(9-15)26(34)35)12-22-25(33)31(27(36)39-22)13-23(32)30-20-8-3-2-7-19(20)29/h2-12H,13-14H2,1H3,(H,30,32)(H,34,35)/b22-12+.

What are the key properties of 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 631.89 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126247237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).