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

C23H20BrClN2O6S — CID 126164333

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

propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126164333) has the molecular formula C23H20BrClN2O6S and a molecular weight of 567.85 g/mol. Its IUPAC name is propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)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-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126164333
• Molecular Formula: C23H20BrClN2O6S
• Molecular Weight: 567.85 g/mol
• Exact Mass: 565.99
• IUPAC Name: propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)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(OC)c(Br)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C23H20BrClN2O6S/c1-3-8-33-22(30)15-11-14(5-6-17(15)25)26-20(28)12-27-21(29)19(34-23(27)31)10-13-4-7-18(32-2)16(24)9-13/h4-7,9-11H,3,8,12H2,1-2H3,(H,26,28)/b19-10+
• InChIKey: XCJKINNMWIVGNB-VXLYETTFSA-N
• XLogP: 5.35
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.85
LogP ≤ 5	5.35
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 propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)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-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126164333) is propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)c(Br)c3)C2=O)ccc1Cl.

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

The InChIKey is XCJKINNMWIVGNB-VXLYETTFSA-N. The full InChI is InChI=1S/C23H20BrClN2O6S/c1-3-8-33-22(30)15-11-14(5-6-17(15)25)26-20(28)12-27-21(29)19(34-23(27)31)10-13-4-7-18(32-2)16(24)9-13/h4-7,9-11H,3,8,12H2,1-2H3,(H,26,28)/b19-10+.

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

propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 567.85 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 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-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126164333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).