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

C23H24ClNO3S2 — CID 2932137

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

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2932137) has the molecular formula C23H24ClNO3S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2932137
• Molecular Formula: C23H24ClNO3S2
• Molecular Weight: 462.04 g/mol
• Exact Mass: 461.09
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(CC(C)C)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C23H24ClNO3S2/c1-4-27-20-11-16(12-21-22(26)25(13-15(2)3)23(29)30-21)9-10-19(20)28-14-17-7-5-6-8-18(17)24/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: BNPVYSTVJQYIER-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.04
LogP ≤ 5	6.17
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 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2932137) is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(CC(C)C)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is BNPVYSTVJQYIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3S2/c1-4-27-20-11-16(12-21-22(26)25(13-15(2)3)23(29)30-21)9-10-19(20)28-14-17-7-5-6-8-18(17)24/h5-12,15H,4,13-14H2,1-3H3.

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

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.04 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2932137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).