11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid

C21H28BrNO3S2 — CID 143086757

About 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 143086757) has the molecular formula C21H28BrNO3S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 143086757
• Molecular Formula: C21H28BrNO3S2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 485.07
• IUPAC Name: 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1S
• InChI: InChI=1S/C21H28BrNO3S2/c22-17-11-9-10-16(14-17)15-18-20(26)23(21(27)28-18)13-8-6-4-2-1-3-5-7-12-19(24)25/h9-11,14-15,21,27H,1-8,12-13H2,(H,24,25)/b18-15-
• InChIKey: JJSFEMGKFYHWOE-SDXDJHTJSA-N
• XLogP: 6.17
• TPSA: 57.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid (CID 143086757) is 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid is O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1S.

What is the InChIKey of 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is JJSFEMGKFYHWOE-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H28BrNO3S2/c22-17-11-9-10-16(14-17)15-18-20(26)23(21(27)28-18)13-8-6-4-2-1-3-5-7-12-19(24)25/h9-11,14-15,21,27H,1-8,12-13H2,(H,24,25)/b18-15-.

What are the key properties of 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 486.50 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 143086757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).