(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

C29H25N3O4S — CID 126019540

About (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126019540) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126019540
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
• InChI: InChI=1S/C29H25N3O4S/c1-2-18-36-25-13-12-21-8-6-7-11-23(21)24(25)19-26-28(34)32(29(35)37-26)20-27(33)31-16-14-30(15-17-31)22-9-4-3-5-10-22/h1,3-13,19H,14-18,20H2/b26-19+
• InChIKey: LRFRDIXHEVSAQH-LGUFXXKBSA-N
• XLogP: 4.24
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126019540) is (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O.

What is the InChIKey of (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LRFRDIXHEVSAQH-LGUFXXKBSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-2-18-36-25-13-12-21-8-6-7-11-23(21)24(25)19-26-28(34)32(29(35)37-26)20-27(33)31-16-14-30(15-17-31)22-9-4-3-5-10-22/h1,3-13,19H,14-18,20H2/b26-19+.

What are the key properties of (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 511.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126019540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).