2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

C22H19BrN2O3S2 — CID 126382973

About 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126382973) has the molecular formula C22H19BrN2O3S2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126382973
• Molecular Formula: C22H19BrN2O3S2
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.00
• IUPAC Name: 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C22H19BrN2O3S2/c1-3-25-21(26)20(30-22(25)29)10-16-9-18(27-4-2)19(11-17(16)23)28-13-15-8-6-5-7-14(15)12-24/h5-11H,3-4,13H2,1-2H3/b20-10-
• InChIKey: OTBIBAZKVDQZJW-JMIUGGIZSA-N
• XLogP: 5.52
• TPSA: 62.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126382973) is 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is OTBIBAZKVDQZJW-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H19BrN2O3S2/c1-3-25-21(26)20(30-22(25)29)10-16-9-18(27-4-2)19(11-17(16)23)28-13-15-8-6-5-7-14(15)12-24/h5-11H,3-4,13H2,1-2H3/b20-10-.

What are the key properties of 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?

2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 503.44 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126382973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).