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

C21H19BrN2O3S2 — CID 16631647

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

2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 16631647) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide
• PubChem CID: 16631647
• Molecular Formula: C21H19BrN2O3S2
• Molecular Weight: 491.43 g/mol
• Exact Mass: 490.00
• IUPAC Name: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide
• SMILES: CCOc1ccc(NC(=O)C(C)N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1
• InChI: InChI=1S/C21H19BrN2O3S2/c1-3-27-17-9-7-16(8-10-17)23-19(25)13(2)24-20(26)18(29-21(24)28)12-14-5-4-6-15(22)11-14/h4-13H,3H2,1-2H3,(H,23,25)/b18-12-
• InChIKey: HWWBOGKZYMBBAY-PDGQHHTCSA-N
• XLogP: 5.08
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• 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	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 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide?

The IUPAC name of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide (CID 16631647) is 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)C(C)N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1.

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

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

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

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

Where does this data come from?

All data for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 16631647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).