6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide

C22H21BrN2O2S2 — CID 16630657

About 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide

6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (PubChem CID 16630657) has the molecular formula C22H21BrN2O2S2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
• PubChem CID: 16630657
• Molecular Formula: C22H21BrN2O2S2
• Molecular Weight: 489.46 g/mol
• Exact Mass: 488.02
• IUPAC Name: 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1ccccc1
• InChI: InChI=1S/C22H21BrN2O2S2/c23-17-12-10-16(11-13-17)15-19-21(27)25(22(28)29-19)14-6-2-5-9-20(26)24-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,26)/b19-15-
• InChIKey: UTTUUYMDYCDNKG-CYVLTUHYSA-N
• XLogP: 5.85
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The IUPAC name of 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (CID 16630657) is 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The canonical SMILES for 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1ccccc1.

What is the InChIKey of 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The InChIKey is UTTUUYMDYCDNKG-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S2/c23-17-12-10-16(11-13-17)15-19-21(27)25(22(28)29-19)14-6-2-5-9-20(26)24-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,26)/b19-15-.

What are the key properties of 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide has a molecular weight of 489.46 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 16630657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).