3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H25BrN2O6S2 — CID 19198493

About 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 19198493) has the molecular formula C21H25BrN2O6S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 19198493
• Molecular Formula: C21H25BrN2O6S2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.03
• IUPAC Name: 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCC(=O)N(CC)CC
• InChI: InChI=1S/C21H25BrN2O6S2/c1-4-23(5-2)17(25)12-30-19-14(22)9-13(10-15(19)29-6-3)11-16-20(28)24(21(31)32-16)8-7-18(26)27/h9-11H,4-8,12H2,1-3H3,(H,26,27)/b16-11+
• InChIKey: WUWHBTANIBBYEA-LFIBNONCSA-N
• XLogP: 3.77
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 19198493) is 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCC(=O)N(CC)CC.

What is the InChIKey of 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is WUWHBTANIBBYEA-LFIBNONCSA-N. The full InChI is InChI=1S/C21H25BrN2O6S2/c1-4-23(5-2)17(25)12-30-19-14(22)9-13(10-15(19)29-6-3)11-16-20(28)24(21(31)32-16)8-7-18(26)27/h9-11H,4-8,12H2,1-3H3,(H,26,27)/b16-11+.

What are the key properties of 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 545.48 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 19198493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).