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

C30H27F2N3O3S — CID 75140426

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

3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75140426) has the molecular formula C30H27F2N3O3S and a molecular weight of 547.63 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75140426
• Molecular Formula: C30H27F2N3O3S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(c1ccccc1)N1CCN(C(=O)c2cccc(C=C3SC(=O)N(Cc4ccc(F)cc4F)C3=O)c2)CC1
• InChI: InChI=1S/C30H27F2N3O3S/c1-20(22-7-3-2-4-8-22)33-12-14-34(15-13-33)28(36)23-9-5-6-21(16-23)17-27-29(37)35(30(38)39-27)19-24-10-11-25(31)18-26(24)32/h2-11,16-18,20H,12-15,19H2,1H3
• InChIKey: YGAIGJWUCYLGLE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.72
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-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75140426) is 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(c1ccccc1)N1CCN(C(=O)c2cccc(C=C3SC(=O)N(Cc4ccc(F)cc4F)C3=O)c2)CC1.

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

The InChIKey is YGAIGJWUCYLGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O3S/c1-20(22-7-3-2-4-8-22)33-12-14-34(15-13-33)28(36)23-9-5-6-21(16-23)17-27-29(37)35(30(38)39-27)19-24-10-11-25(31)18-26(24)32/h2-11,16-18,20H,12-15,19H2,1H3.

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

3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 547.63 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75140426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).