5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H24ClNO4S2 — CID 2907348

About 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2907348) has the molecular formula C23H24ClNO4S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2907348
• Molecular Formula: C23H24ClNO4S2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.08
• IUPAC Name: 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C23H24ClNO4S2/c1-4-27-20-13-16(14-21-22(26)25(3)23(30)31-21)6-9-19(20)29-11-5-10-28-17-7-8-18(24)15(2)12-17/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: NBHSVMYSVCTLTB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2907348) is 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCCOc1ccc(Cl)c(C)c1.

What is the InChIKey of 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NBHSVMYSVCTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S2/c1-4-27-20-13-16(14-21-22(26)25(3)23(30)31-21)6-9-19(20)29-11-5-10-28-17-7-8-18(24)15(2)12-17/h6-9,12-14H,4-5,10-11H2,1-3H3.

What are the key properties of 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.04 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2907348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).