3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C22H19BrN2O5S2 — CID 16628799

About 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 16628799) has the molecular formula C22H19BrN2O5S2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 16628799
• Molecular Formula: C22H19BrN2O5S2
• Molecular Weight: 535.44 g/mol
• Exact Mass: 533.99
• IUPAC Name: 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C22H19BrN2O5S2/c1-13-2-5-16(6-3-13)24-19(26)12-30-17-7-4-15(23)10-14(17)11-18-21(29)25(22(31)32-18)9-8-20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,24,26)(H,27,28)/b18-11-
• InChIKey: DQKSPAGXMGCTOQ-WQRHYEAKSA-N
• XLogP: 4.45
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 16628799) is 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1.

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

The InChIKey is DQKSPAGXMGCTOQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19BrN2O5S2/c1-13-2-5-16(6-3-13)24-19(26)12-30-17-7-4-15(23)10-14(17)11-18-21(29)25(22(31)32-18)9-8-20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,24,26)(H,27,28)/b18-11-.

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

3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 535.44 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 16628799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).