(5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H21NO6S2 — CID 11237903

About (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11237903) has the molecular formula C28H21NO6S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11237903
• Molecular Formula: C28H21NO6S2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.08
• IUPAC Name: (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CSc1ccc(-c2oc3ccccc3c(=O)c2OCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
• InChI: InChI=1S/C28H21NO6S2/c1-36-20-12-8-18(9-13-20)25-26(24(30)21-4-2-3-5-22(21)35-25)34-15-14-33-19-10-6-17(7-11-19)16-23-27(31)29-28(32)37-23/h2-13,16H,14-15H2,1H3,(H,29,31,32)/b23-16-
• InChIKey: MLAKESCCBRIXFG-KQWNVCNZSA-N
• XLogP: 5.96
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11237903) is (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CSc1ccc(-c2oc3ccccc3c(=O)c2OCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1.

What is the InChIKey of (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MLAKESCCBRIXFG-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H21NO6S2/c1-36-20-12-8-18(9-13-20)25-26(24(30)21-4-2-3-5-22(21)35-25)34-15-14-33-19-10-6-17(7-11-19)16-23-27(31)29-28(32)37-23/h2-13,16H,14-15H2,1H3,(H,29,31,32)/b23-16-.

What are the key properties of (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-[2-(4-methylsulfanylphenyl)-4-oxochromen-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11237903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).