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

C22H21BrN2O3S2 — CID 16630379

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

4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide (PubChem CID 16630379) has the molecular formula C22H21BrN2O3S2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide
• PubChem CID: 16630379
• Molecular Formula: C22H21BrN2O3S2
• Molecular Weight: 505.46 g/mol
• Exact Mass: 504.02
• IUPAC Name: 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide
• SMILES: CCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1
• InChI: InChI=1S/C22H21BrN2O3S2/c1-2-28-18-11-9-17(10-12-18)24-20(26)4-3-13-25-21(27)19(30-22(25)29)14-15-5-7-16(23)8-6-15/h5-12,14H,2-4,13H2,1H3,(H,24,26)/b19-14-
• InChIKey: KVJKMMRQMJRODY-RGEXLXHISA-N
• XLogP: 5.47
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide (CID 16630379) is 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide is CCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1.

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

The InChIKey is KVJKMMRQMJRODY-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21BrN2O3S2/c1-2-28-18-11-9-17(10-12-18)24-20(26)4-3-13-25-21(27)19(30-22(25)29)14-15-5-7-16(23)8-6-15/h5-12,14H,2-4,13H2,1H3,(H,24,26)/b19-14-.

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

4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide has a molecular weight of 505.46 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide is sourced from PubChem (CID 16630379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).