methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

C24H16BrClN2O6S — CID 126350257

About methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 126350257) has the molecular formula C24H16BrClN2O6S and a molecular weight of 575.82 g/mol. Its IUPAC name is methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
• PubChem CID: 126350257
• Molecular Formula: C24H16BrClN2O6S
• Molecular Weight: 575.82 g/mol
• Exact Mass: 573.96
• IUPAC Name: methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
• SMILES: COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C24H16BrClN2O6S/c1-33-23(31)15-10-13(6-8-17(15)26)19-9-7-14(34-19)11-20-22(30)28(24(32)35-20)12-21(29)27-18-5-3-2-4-16(18)25/h2-11H,12H2,1H3,(H,27,29)/b20-11+
• InChIKey: IPRAKODATGFYKK-RGVLZGJSSA-N
• XLogP: 5.82
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.82
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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 methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

The IUPAC name of methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (CID 126350257) is methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.

What is the SMILES notation for methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

The canonical SMILES for methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)ccc1Cl.

What is the InChIKey of methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

The InChIKey is IPRAKODATGFYKK-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H16BrClN2O6S/c1-33-23(31)15-10-13(6-8-17(15)26)19-9-7-14(34-19)11-20-22(30)28(24(32)35-20)12-21(29)27-18-5-3-2-4-16(18)25/h2-11H,12H2,1H3,(H,27,29)/b20-11+.

What are the key properties of methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 575.82 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 126350257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).