propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H22BrClN2O7S — CID 124641950

About propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641950) has the molecular formula C24H22BrClN2O7S and a molecular weight of 597.87 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124641950
• Molecular Formula: C24H22BrClN2O7S
• Molecular Weight: 597.87 g/mol
• Exact Mass: 596.00
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C24H22BrClN2O7S/c1-13(2)35-22(30)11-28-23(31)20(36-24(28)32)9-14-4-7-18(19(8-14)33-3)34-12-21(29)27-15-5-6-16(25)17(26)10-15/h4-10,13H,11-12H2,1-3H3,(H,27,29)/b20-9+
• InChIKey: QLOXYUMOUGTLPI-AWQFTUOYSA-N
• XLogP: 5.12
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641950) is propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is QLOXYUMOUGTLPI-AWQFTUOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O7S/c1-13(2)35-22(30)11-28-23(31)20(36-24(28)32)9-14-4-7-18(19(8-14)33-3)34-12-21(29)27-15-5-6-16(25)17(26)10-15/h4-10,13H,11-12H2,1-3H3,(H,27,29)/b20-9+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 597.87 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).