(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C20H11Cl2NO4S — CID 1281967

About (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1281967) has the molecular formula C20H11Cl2NO4S and a molecular weight of 432.28 g/mol. Its IUPAC name is (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1281967
• Molecular Formula: C20H11Cl2NO4S
• Molecular Weight: 432.28 g/mol
• Exact Mass: 430.98
• IUPAC Name: (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H11Cl2NO4S/c21-14-6-5-11(7-15(14)22)9-23-19(25)17(28-20(23)26)8-12-10-27-16-4-2-1-3-13(16)18(12)24/h1-8,10H,9H2/b17-8-
• InChIKey: HWANHLYMRFRQHC-IUXPMGMMSA-N
• XLogP: 5.34
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.28
LogP ≤ 5	5.34
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)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1281967) is (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is HWANHLYMRFRQHC-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H11Cl2NO4S/c21-14-6-5-11(7-15(14)22)9-23-19(25)17(28-20(23)26)8-12-10-27-16-4-2-1-3-13(16)18(12)24/h1-8,10H,9H2/b17-8-.

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

(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 432.28 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1281967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).