(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H18Cl2FNO3S2 — CID 126347965

About (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347965) has the molecular formula C25H18Cl2FNO3S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347965
• Molecular Formula: C25H18Cl2FNO3S2
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.01
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H18Cl2FNO3S2/c1-2-31-21-12-16(11-18(27)23(21)32-14-15-7-9-17(26)10-8-15)13-22-24(30)29(25(33)34-22)20-6-4-3-5-19(20)28/h3-13H,2,14H2,1H3/b22-13-
• InChIKey: CHJOXHJIWPKRLD-XKZIYDEJSA-N
• XLogP: 7.52
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347965) is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CHJOXHJIWPKRLD-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18Cl2FNO3S2/c1-2-31-21-12-16(11-18(27)23(21)32-14-15-7-9-17(26)10-8-15)13-22-24(30)29(25(33)34-22)20-6-4-3-5-19(20)28/h3-13H,2,14H2,1H3/b22-13-.

What are the key properties of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.46 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).