ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C18H18BrN3O3S — CID 76841505

About ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 76841505) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
• PubChem CID: 76841505
• Molecular Formula: C18H18BrN3O3S
• Molecular Weight: 436.33 g/mol
• Exact Mass: 435.03
• IUPAC Name: ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
• SMILES: CCOC(=O)C(C#N)=c1sc(=CNc2cccc(CBr)c2)c(=O)n1CC
• InChI: InChI=1S/C18H18BrN3O3S/c1-3-22-16(23)15(11-21-13-7-5-6-12(8-13)9-19)26-17(22)14(10-20)18(24)25-4-2/h5-8,11,21H,3-4,9H2,1-2H3
• InChIKey: LATNMDHGBSUKEF-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.33
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?

The IUPAC name of ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 76841505) is ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

What is the SMILES notation for ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?

The canonical SMILES for ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is CCOC(=O)C(C#N)=c1sc(=CNc2cccc(CBr)c2)c(=O)n1CC.

What is the InChIKey of ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?

The InChIKey is LATNMDHGBSUKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-3-22-16(23)15(11-21-13-7-5-6-12(8-13)9-19)26-17(22)14(10-20)18(24)25-4-2/h5-8,11,21H,3-4,9H2,1-2H3.

What are the key properties of ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?

ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 436.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 76841505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).