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

C28H18Cl2FNO3S — CID 124667595

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667595) has the molecular formula C28H18Cl2FNO3S and a molecular weight of 538.43 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667595
• Molecular Formula: C28H18Cl2FNO3S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.04
• IUPAC Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C28H18Cl2FNO3S/c29-20-9-5-17(6-10-20)16-35-25-12-8-18-3-1-2-4-22(18)23(25)14-26-27(33)32(28(34)36-26)15-19-7-11-21(31)13-24(19)30/h1-14H,15-16H2/b26-14+
• InChIKey: GRYFZJCRROAVQH-VULFUBBASA-N
• XLogP: 8.10
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	8.10
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-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667595) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl.

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

The InChIKey is GRYFZJCRROAVQH-VULFUBBASA-N. The full InChI is InChI=1S/C28H18Cl2FNO3S/c29-20-9-5-17(6-10-20)16-35-25-12-8-18-3-1-2-4-22(18)23(25)14-26-27(33)32(28(34)36-26)15-19-7-11-21(31)13-24(19)30/h1-14H,15-16H2/b26-14+.

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 538.43 g/mol, XLogP of 8.10, 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-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).