2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

C22H14Cl2N2O5S — CID 126385288

About 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126385288) has the molecular formula C22H14Cl2N2O5S and a molecular weight of 489.34 g/mol. Its IUPAC name is 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126385288
• Molecular Formula: C22H14Cl2N2O5S
• Molecular Weight: 489.34 g/mol
• Exact Mass: 488.00
• IUPAC Name: 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)c1
• InChI: InChI=1S/C22H14Cl2N2O5S/c1-11-3-2-4-14(5-11)25-18(27)9-26-21(29)17(32-22(26)30)6-12-10-31-20-15(19(12)28)7-13(23)8-16(20)24/h2-8,10H,9H2,1H3,(H,25,27)/b17-6-
• InChIKey: BMOMPJYRRVMCKQ-FMQZQXMHSA-N
• XLogP: 5.08
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.34
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126385288) is 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)c1.

What is the InChIKey of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is BMOMPJYRRVMCKQ-FMQZQXMHSA-N. The full InChI is InChI=1S/C22H14Cl2N2O5S/c1-11-3-2-4-14(5-11)25-18(27)9-26-21(29)17(32-22(26)30)6-12-10-31-20-15(19(12)28)7-13(23)8-16(20)24/h2-8,10H,9H2,1H3,(H,25,27)/b17-6-.

What are the key properties of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 489.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126385288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).