2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H19NO4S2 — CID 50907478

About 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 50907478) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 50907478
• Molecular Formula: C23H19NO4S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.08
• IUPAC Name: 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)c(C)c1
• InChI: InChI=1S/C23H19NO4S2/c1-14-3-9-18(15(2)11-14)19(25)10-8-16-4-6-17(7-5-16)12-20-22(28)24(13-21(26)27)23(29)30-20/h3-12H,13H2,1-2H3,(H,26,27)/b10-8+,20-12+
• InChIKey: ZMYWHFYPECDARO-NTPQCHGPSA-N
• XLogP: 4.49
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 50907478) is 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)c(C)c1.

What is the InChIKey of 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is ZMYWHFYPECDARO-NTPQCHGPSA-N. The full InChI is InChI=1S/C23H19NO4S2/c1-14-3-9-18(15(2)11-14)19(25)10-8-16-4-6-17(7-5-16)12-20-22(28)24(13-21(26)27)23(29)30-20/h3-12H,13H2,1-2H3,(H,26,27)/b10-8+,20-12+.

What are the key properties of 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 50907478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).