3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H25Cl2N3O3S — CID 75140400

About 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75140400) has the molecular formula C29H25Cl2N3O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75140400
• Molecular Formula: C29H25Cl2N3O3S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 565.10
• IUPAC Name: 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1cccc(C=C2SC(=O)N(Cc3cccc(Cl)c3)C2=O)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C29H25Cl2N3O3S/c30-24-9-7-20(8-10-24)18-32-11-13-33(14-12-32)27(35)23-5-1-3-21(15-23)17-26-28(36)34(29(37)38-26)19-22-4-2-6-25(31)16-22/h1-10,15-17H,11-14,18-19H2
• InChIKey: FYCZBFQUHZECDD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
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 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75140400) is 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(c1cccc(C=C2SC(=O)N(Cc3cccc(Cl)c3)C2=O)c1)N1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is FYCZBFQUHZECDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3S/c30-24-9-7-20(8-10-24)18-32-11-13-33(14-12-32)27(35)23-5-1-3-21(15-23)17-26-28(36)34(29(37)38-26)19-22-4-2-6-25(31)16-22/h1-10,15-17H,11-14,18-19H2.

What are the key properties of 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 566.51 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75140400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).