(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H21ClFNO3S2 — CID 50873178

About (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873178) has the molecular formula C26H21ClFNO3S2 and a molecular weight of 514.04 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873178
• Molecular Formula: C26H21ClFNO3S2
• Molecular Weight: 514.04 g/mol
• Exact Mass: 513.06
• IUPAC Name: (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H21ClFNO3S2/c1-15-7-9-21(16(2)11-15)29-25(30)24(34-26(29)33)13-17-8-10-22(31-3)23(12-17)32-14-18-19(27)5-4-6-20(18)28/h4-13H,14H2,1-3H3/b24-13+
• InChIKey: AKPDTJKFLVEHTJ-ZMOGYAJESA-N
• XLogP: 7.09
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.04
LogP ≤ 5	7.09
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 (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873178) is (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AKPDTJKFLVEHTJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H21ClFNO3S2/c1-15-7-9-21(16(2)11-15)29-25(30)24(34-26(29)33)13-17-8-10-22(31-3)23(12-17)32-14-18-19(27)5-4-6-20(18)28/h4-13H,14H2,1-3H3/b24-13+.

What are the key properties of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.04 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).