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

C30H28FN3O3S — CID 75140347

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

3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75140347) has the molecular formula C30H28FN3O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75140347
• Molecular Formula: C30H28FN3O3S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.18
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1cccc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)c1)N1CCN(CCc2ccccc2)CC1
• InChI: InChI=1S/C30H28FN3O3S/c31-26-12-5-4-10-25(26)21-34-29(36)27(38-30(34)37)20-23-9-6-11-24(19-23)28(35)33-17-15-32(16-18-33)14-13-22-7-2-1-3-8-22/h1-12,19-20H,13-18,21H2
• InChIKey: KZFWJCPGFUNLRE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.06
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-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75140347) is 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(c1cccc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)c1)N1CCN(CCc2ccccc2)CC1.

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

The InChIKey is KZFWJCPGFUNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3S/c31-26-12-5-4-10-25(26)21-34-29(36)27(38-30(34)37)20-23-9-6-11-24(19-23)28(35)33-17-15-32(16-18-33)14-13-22-7-2-1-3-8-22/h1-12,19-20H,13-18,21H2.

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

3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75140347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).