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

C28H24ClN3O3S2 — CID 6370938

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

(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6370938) has the molecular formula C28H24ClN3O3S2 and a molecular weight of 550.11 g/mol. Its IUPAC name is (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6370938
• Molecular Formula: C28H24ClN3O3S2
• Molecular Weight: 550.11 g/mol
• Exact Mass: 549.09
• IUPAC Name: (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C28H24ClN3O3S2/c29-21-8-12-24(13-9-21)36-23-10-6-20(7-11-23)18-25-27(34)32(28(35)37-25)19-26(33)31-16-14-30(15-17-31)22-4-2-1-3-5-22/h1-13,18H,14-17,19H2/b25-18+
• InChIKey: YKTXOJOXULNZLI-XIEYBQDHSA-N
• XLogP: 5.88
• TPSA: 60.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.11
LogP ≤ 5	5.88
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 (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 6370938) is (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is YKTXOJOXULNZLI-XIEYBQDHSA-N. The full InChI is InChI=1S/C28H24ClN3O3S2/c29-21-8-12-24(13-9-21)36-23-10-6-20(7-11-23)18-25-27(34)32(28(35)37-25)19-26(33)31-16-14-30(15-17-31)22-4-2-1-3-5-22/h1-13,18H,14-17,19H2/b25-18+.

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

(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 550.11 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6370938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).