4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

C23H21BrN2O5S2 — CID 16630966

About 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (PubChem CID 16630966) has the molecular formula C23H21BrN2O5S2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• PubChem CID: 16630966
• Molecular Formula: C23H21BrN2O5S2
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.01
• IUPAC Name: 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H21BrN2O5S2/c24-16-7-10-18(27)15(12-16)13-19-21(29)26(23(32)33-19)11-3-1-2-4-20(28)25-17-8-5-14(6-9-17)22(30)31/h5-10,12-13,27H,1-4,11H2,(H,25,28)(H,30,31)/b19-13-
• InChIKey: PIFAAWQOJIIIIJ-UYRXBGFRSA-N
• XLogP: 5.25
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The IUPAC name of 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (CID 16630966) is 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

What is the SMILES notation for 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The canonical SMILES for 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is O=C(CCCCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The InChIKey is PIFAAWQOJIIIIJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21BrN2O5S2/c24-16-7-10-18(27)15(12-16)13-19-21(29)26(23(32)33-19)11-3-1-2-4-20(28)25-17-8-5-14(6-9-17)22(30)31/h5-10,12-13,27H,1-4,11H2,(H,25,28)(H,30,31)/b19-13-.

What are the key properties of 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid has a molecular weight of 549.47 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is sourced from PubChem (CID 16630966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).