(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21BrN2O2S2 — CID 126332462

About (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126332462) has the molecular formula C21H21BrN2O2S2 and a molecular weight of 477.45 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126332462
• Molecular Formula: C21H21BrN2O2S2
• Molecular Weight: 477.45 g/mol
• Exact Mass: 476.02
• IUPAC Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O
• InChI: InChI=1S/C21H21BrN2O2S2/c1-4-11-26-18-10-5-15(22)12-14(18)13-19-20(25)24(21(27)28-19)17-8-6-16(7-9-17)23(2)3/h5-10,12-13H,4,11H2,1-3H3/b19-13+
• InChIKey: ACEPJMIGIVJJJC-CPNJWEJPSA-N
• XLogP: 5.71
• TPSA: 32.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126332462) is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O.

What is the InChIKey of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ACEPJMIGIVJJJC-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H21BrN2O2S2/c1-4-11-26-18-10-5-15(22)12-14(18)13-19-20(25)24(21(27)28-19)17-8-6-16(7-9-17)23(2)3/h5-10,12-13H,4,11H2,1-3H3/b19-13+.

What are the key properties of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126332462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).