ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C20H23N5O4S2 — CID 11305747

About ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 11305747) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 11305747
• Molecular Formula: C20H23N5O4S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.12
• IUPAC Name: ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=S)NCCO)cc2)c(=O)n1CC
• InChI: InChI=1S/C20H23N5O4S2/c1-3-25-17(27)16(31-18(25)15(11-21)19(28)29-4-2)12-23-13-5-7-14(8-6-13)24-20(30)22-9-10-26/h5-8,12,23,26H,3-4,9-10H2,1-2H3,(H2,22,24,30)/b16-12+,18-15+
• InChIKey: GUMWBPKMBLDPAE-GBHPYOBUSA-N
• XLogP: 0.30
• TPSA: 128.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 11305747) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=S)NCCO)cc2)c(=O)n1CC.

What is the InChIKey of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is GUMWBPKMBLDPAE-GBHPYOBUSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-3-25-17(27)16(31-18(25)15(11-21)19(28)29-4-2)12-23-13-5-7-14(8-6-13)24-20(30)22-9-10-26/h5-8,12,23,26H,3-4,9-10H2,1-2H3,(H2,22,24,30)/b16-12+,18-15+.

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

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 461.57 g/mol, XLogP of 0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11305747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).