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

C21H25BrN2O6S2 — CID 19199068

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

4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 19199068) has the molecular formula C21H25BrN2O6S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 19199068
• Molecular Formula: C21H25BrN2O6S2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.03
• IUPAC Name: 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCN(CC)C(=O)COc1c(Br)cc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OC
• InChI: InChI=1S/C21H25BrN2O6S2/c1-4-23(5-2)17(25)12-30-19-14(22)9-13(10-15(19)29-3)11-16-20(28)24(21(31)32-16)8-6-7-18(26)27/h9-11H,4-8,12H2,1-3H3,(H,26,27)/b16-11+
• InChIKey: REYMSCRLSLMIFN-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 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 19199068) is 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCN(CC)C(=O)COc1c(Br)cc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OC.

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

The InChIKey is REYMSCRLSLMIFN-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)29-3)11-16-20(28)24(21(31)32-16)8-6-7-18(26)27/h9-11H,4-8,12H2,1-3H3,(H,26,27)/b16-11+.

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

4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic 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 4-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 19199068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).