4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide

C21H19BrN2O3S2 — CID 16630155

About 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide

4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide (PubChem CID 16630155) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide
• PubChem CID: 16630155
• Molecular Formula: C21H19BrN2O3S2
• Molecular Weight: 491.43 g/mol
• Exact Mass: 490.00
• IUPAC Name: 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide
• SMILES: Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cc(Br)ccc3O)SC2=S)cc1
• InChI: InChI=1S/C21H19BrN2O3S2/c1-13-4-7-16(8-5-13)23-19(26)3-2-10-24-20(27)18(29-21(24)28)12-14-11-15(22)6-9-17(14)25/h4-9,11-12,25H,2-3,10H2,1H3,(H,23,26)/b18-12-
• InChIKey: KECZVEZUOGNNTA-PDGQHHTCSA-N
• XLogP: 5.08
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide (CID 16630155) is 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide.

What is the SMILES notation for 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide?

The canonical SMILES for 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cc(Br)ccc3O)SC2=S)cc1.

What is the InChIKey of 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide?

The InChIKey is KECZVEZUOGNNTA-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-13-4-7-16(8-5-13)23-19(26)3-2-10-24-20(27)18(29-21(24)28)12-14-11-15(22)6-9-17(14)25/h4-9,11-12,25H,2-3,10H2,1H3,(H,23,26)/b18-12-.

What are the key properties of 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide?

4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide has a molecular weight of 491.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 16630155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).