(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H23FN4O3S — CID 46074242

About (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46074242) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 46074242
• Molecular Formula: C27H23FN4O3S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.15
• IUPAC Name: (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1cccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)c1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C27H23FN4O3S/c28-22-8-4-6-20(16-22)18-32-26(34)23(36-27(32)35)17-19-5-3-7-21(15-19)25(33)31-13-11-30(12-14-31)24-9-1-2-10-29-24/h1-10,15-17H,11-14,18H2/b23-17-
• InChIKey: ICNNZUZFRAEBIE-QJOMJCCJSA-N
• XLogP: 4.42
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.42
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 (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46074242) is (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(c1cccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)c1)N1CCN(c2ccccn2)CC1.

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

The InChIKey is ICNNZUZFRAEBIE-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c28-22-8-4-6-20(16-22)18-32-26(34)23(36-27(32)35)17-19-5-3-7-21(15-19)25(33)31-13-11-30(12-14-31)24-9-1-2-10-29-24/h1-10,15-17H,11-14,18H2/b23-17-.

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

(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 502.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46074242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).