tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H19Cl2NO4S — CID 87837907

About tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 87837907) has the molecular formula C22H19Cl2NO4S and a molecular weight of 464.37 g/mol. Its IUPAC name is tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 87837907
• Molecular Formula: C22H19Cl2NO4S
• Molecular Weight: 464.37 g/mol
• Exact Mass: 463.04
• IUPAC Name: tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1cccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1
• InChI: InChI=1S/C22H19Cl2NO4S/c1-22(2,3)29-20(27)15-6-4-5-13(9-15)11-18-19(26)25(21(28)30-18)12-14-7-8-16(23)17(24)10-14/h4-11H,12H2,1-3H3/b18-11+
• InChIKey: GPWBDRYLDNJWKV-WOJGMQOQSA-N
• XLogP: 6.19
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 87837907) is tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1.

What is the InChIKey of tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is GPWBDRYLDNJWKV-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S/c1-22(2,3)29-20(27)15-6-4-5-13(9-15)11-18-19(26)25(21(28)30-18)12-14-7-8-16(23)17(24)10-14/h4-11H,12H2,1-3H3/b18-11+.

What are the key properties of tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 464.37 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 87837907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).