(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H10Cl2FNO4S — CID 126384954

About (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126384954) has the molecular formula C20H10Cl2FNO4S and a molecular weight of 450.27 g/mol. Its IUPAC name is (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126384954
• Molecular Formula: C20H10Cl2FNO4S
• Molecular Weight: 450.27 g/mol
• Exact Mass: 448.97
• IUPAC Name: (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C20H10Cl2FNO4S/c21-12-6-14-17(25)11(9-28-18(14)15(22)7-12)5-16-19(26)24(20(27)29-16)8-10-1-3-13(23)4-2-10/h1-7,9H,8H2/b16-5-
• InChIKey: LYGNDDXHWRJNFY-BNCCVWRVSA-N
• XLogP: 5.48
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.27
LogP ≤ 5	5.48
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-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126384954) is (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LYGNDDXHWRJNFY-BNCCVWRVSA-N. The full InChI is InChI=1S/C20H10Cl2FNO4S/c21-12-6-14-17(25)11(9-28-18(14)15(22)7-12)5-16-19(26)24(20(27)29-16)8-10-1-3-13(23)4-2-10/h1-7,9H,8H2/b16-5-.

What are the key properties of (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.27 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126384954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).