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

C20H9Cl3FNO4S — CID 126387033

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

(5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126387033) has the molecular formula C20H9Cl3FNO4S and a molecular weight of 484.72 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126387033
• Molecular Formula: C20H9Cl3FNO4S
• Molecular Weight: 484.72 g/mol
• Exact Mass: 482.93
• IUPAC Name: (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C20H9Cl3FNO4S/c21-11-4-13-17(26)10(8-29-18(13)15(23)5-11)3-16-19(27)25(20(28)30-16)7-9-1-2-12(24)6-14(9)22/h1-6,8H,7H2/b16-3-
• InChIKey: MZKHNBQQSGQCGB-XFQLMFQHSA-N
• XLogP: 6.13
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.13
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-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126387033) is (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(F)cc1Cl.

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

The InChIKey is MZKHNBQQSGQCGB-XFQLMFQHSA-N. The full InChI is InChI=1S/C20H9Cl3FNO4S/c21-11-4-13-17(26)10(8-29-18(13)15(23)5-11)3-16-19(27)25(20(28)30-16)7-9-1-2-12(24)6-14(9)22/h1-6,8H,7H2/b16-3-.

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

(5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 484.72 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126387033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).