ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate

C25H24ClN3O5S — CID 71957611

About ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 71957611) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 71957611
• Molecular Formula: C25H24ClN3O5S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.11
• IUPAC Name: ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2ccc(C=C3SC(=O)N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
• InChI: InChI=1S/C25H24ClN3O5S/c1-2-34-24(32)28-12-10-27(11-13-28)22(30)19-8-6-17(7-9-19)15-21-23(31)29(25(33)35-21)16-18-4-3-5-20(26)14-18/h3-9,14-15H,2,10-13,16H2,1H3
• InChIKey: JCBVDHWWUUNRIJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate (CID 71957611) is ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C=C3SC(=O)N(Cc4cccc(Cl)c4)C3=O)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is JCBVDHWWUUNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-2-34-24(32)28-12-10-27(11-13-28)22(30)19-8-6-17(7-9-19)15-21-23(31)29(25(33)35-21)16-18-4-3-5-20(26)14-18/h3-9,14-15H,2,10-13,16H2,1H3.

What are the key properties of ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate?

ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71957611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).