propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C22H18BrClN2O6S — CID 126161376

About propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126161376) has the molecular formula C22H18BrClN2O6S and a molecular weight of 553.82 g/mol. Its IUPAC name is propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126161376
• Molecular Formula: C22H18BrClN2O6S
• Molecular Weight: 553.82 g/mol
• Exact Mass: 551.98
• IUPAC Name: propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C22H18BrClN2O6S/c1-2-7-32-21(30)14-10-13(4-5-16(14)24)25-19(28)11-26-20(29)18(33-22(26)31)9-12-3-6-17(27)15(23)8-12/h3-6,8-10,27H,2,7,11H2,1H3,(H,25,28)/b18-9+
• InChIKey: BOQWEPJFVGICCT-GIJQJNRQSA-N
• XLogP: 5.05
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.82
LogP ≤ 5	5.05
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 propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126161376) is propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)ccc1Cl.

What is the InChIKey of propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is BOQWEPJFVGICCT-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H18BrClN2O6S/c1-2-7-32-21(30)14-10-13(4-5-16(14)24)25-19(28)11-26-20(29)18(33-22(26)31)9-12-3-6-17(27)15(23)8-12/h3-6,8-10,27H,2,7,11H2,1H3,(H,25,28)/b18-9+.

What are the key properties of propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 553.82 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126161376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).