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

C30H25ClF3N3O3S — CID 171136421

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

5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 171136421) has the molecular formula C30H25ClF3N3O3S and a molecular weight of 600.06 g/mol. Its IUPAC name is 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 171136421
• Molecular Formula: C30H25ClF3N3O3S
• Molecular Weight: 600.06 g/mol
• Exact Mass: 599.13
• IUPAC Name: 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1ccc(C=C2SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H25ClF3N3O3S/c31-25-11-5-21(6-12-25)18-35-13-15-36(16-14-35)27(38)23-7-1-20(2-8-23)17-26-28(39)37(29(40)41-26)19-22-3-9-24(10-4-22)30(32,33)34/h1-12,17H,13-16,18-19H2
• InChIKey: IXNAGJWEJKZRIH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	6.55
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 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 171136421) is 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C(c1ccc(C=C2SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is IXNAGJWEJKZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O3S/c31-25-11-5-21(6-12-25)18-35-13-15-36(16-14-35)27(38)23-7-1-20(2-8-23)17-26-28(39)37(29(40)41-26)19-22-3-9-24(10-4-22)30(32,33)34/h1-12,17H,13-16,18-19H2.

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

5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 600.06 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171136421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).