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

C24H24BrNO5S2 — CID 19195737

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

6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 19195737) has the molecular formula C24H24BrNO5S2 and a molecular weight of 550.50 g/mol. Its IUPAC name is 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 19195737
• Molecular Formula: C24H24BrNO5S2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.03
• IUPAC Name: 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C24H24BrNO5S2/c1-30-19-13-17(12-18(25)22(19)31-15-16-8-4-2-5-9-16)14-20-23(29)26(24(32)33-20)11-7-3-6-10-21(27)28/h2,4-5,8-9,12-14H,3,6-7,10-11,15H2,1H3,(H,27,28)/b20-14-
• InChIKey: GQRFCJXCSWALBV-ZHZULCJRSA-N
• XLogP: 5.88
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 19195737) is 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is GQRFCJXCSWALBV-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H24BrNO5S2/c1-30-19-13-17(12-18(25)22(19)31-15-16-8-4-2-5-9-16)14-20-23(29)26(24(32)33-20)11-7-3-6-10-21(27)28/h2,4-5,8-9,12-14H,3,6-7,10-11,15H2,1H3,(H,27,28)/b20-14-.

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

6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 550.50 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 19195737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).