(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H14Br2Cl2FNO3S — CID 124640727

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640727) has the molecular formula C24H14Br2Cl2FNO3S and a molecular weight of 646.16 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640727
• Molecular Formula: C24H14Br2Cl2FNO3S
• Molecular Weight: 646.16 g/mol
• Exact Mass: 642.84
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H14Br2Cl2FNO3S/c25-17-8-14(9-18(26)22(17)33-12-13-4-6-15(27)7-5-13)10-21-23(31)30(24(32)34-21)11-16-19(28)2-1-3-20(16)29/h1-10H,11-12H2/b21-10+
• InChIKey: DROIOCIPUHUZEC-UFFVCSGVSA-N
• XLogP: 8.47
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.16
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124640727) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl.

What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is DROIOCIPUHUZEC-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H14Br2Cl2FNO3S/c25-17-8-14(9-18(26)22(17)33-12-13-4-6-15(27)7-5-13)10-21-23(31)30(24(32)34-21)11-16-19(28)2-1-3-20(16)29/h1-10H,11-12H2/b21-10+.

What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 646.16 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).