(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27NO3S2 — CID 2719658

About (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2719658) has the molecular formula C24H27NO3S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2719658
• Molecular Formula: C24H27NO3S2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.14
• IUPAC Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@H](C)CC
• InChI: InChI=1S/C24H27NO3S2/c1-6-17(5)28-20-11-9-18(13-21(20)27-7-2)14-22-23(26)25(24(29)30-22)19-10-8-15(3)16(4)12-19/h8-14,17H,6-7H2,1-5H3/b22-14+/t17-/m1/s1
• InChIKey: ZMRQMEOEDNFWLD-FEMWLQECSA-N
• XLogP: 6.29
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	6.29
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-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2719658) is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@H](C)CC.

What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZMRQMEOEDNFWLD-FEMWLQECSA-N. The full InChI is InChI=1S/C24H27NO3S2/c1-6-17(5)28-20-11-9-18(13-21(20)27-7-2)14-22-23(26)25(24(29)30-22)19-10-8-15(3)16(4)12-19/h8-14,17H,6-7H2,1-5H3/b22-14+/t17-/m1/s1.

What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.62 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2719658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).