6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C24H22BrClN2O5S2 — CID 16628841

About 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 16628841) has the molecular formula C24H22BrClN2O5S2 and a molecular weight of 597.94 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 16628841
• Molecular Formula: C24H22BrClN2O5S2
• Molecular Weight: 597.94 g/mol
• Exact Mass: 595.98
• IUPAC Name: 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C24H22BrClN2O5S2/c25-16-5-10-19(33-14-21(29)27-18-8-6-17(26)7-9-18)15(12-16)13-20-23(32)28(24(34)35-20)11-3-1-2-4-22(30)31/h5-10,12-13H,1-4,11,14H2,(H,27,29)(H,30,31)/b20-13-
• InChIKey: KILSBXDAPOKALC-MOSHPQCFSA-N
• XLogP: 5.97
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.94
LogP ≤ 5	5.97
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 16628841) is 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)SC1=S.

What is the InChIKey of 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is KILSBXDAPOKALC-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H22BrClN2O5S2/c25-16-5-10-19(33-14-21(29)27-18-8-6-17(26)7-9-18)15(12-16)13-20-23(32)28(24(34)35-20)11-3-1-2-4-22(30)31/h5-10,12-13H,1-4,11,14H2,(H,27,29)(H,30,31)/b20-13-.

What are the key properties of 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 597.94 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 16628841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).