(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C25H20ClNO3S2 — CID 126077759

About (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126077759) has the molecular formula C25H20ClNO3S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126077759
• Molecular Formula: C25H20ClNO3S2
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.06
• IUPAC Name: (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1
• InChI: InChI=1S/C25H20ClNO3S2/c1-17-2-8-20(9-3-17)30-15-14-27-24(28)23(32-25(27)29)16-18-4-10-21(11-5-18)31-22-12-6-19(26)7-13-22/h2-13,16H,14-15H2,1H3/b23-16-
• InChIKey: RAVYWZCDVODNSQ-KQWNVCNZSA-N
• XLogP: 6.91
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	6.91
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 (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126077759) is (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RAVYWZCDVODNSQ-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H20ClNO3S2/c1-17-2-8-20(9-3-17)30-15-14-27-24(28)23(32-25(27)29)16-18-4-10-21(11-5-18)31-22-12-6-19(26)7-13-22/h2-13,16H,14-15H2,1H3/b23-16-.

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

(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.03 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126077759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).