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

C23H27N5O5S2 — CID 11191576

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

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 11191576) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 11191576
• Molecular Formula: C23H27N5O5S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(OC)c(NC(=S)N3CCOCC3)c2)c(=O)n1CC
• InChI: InChI=1S/C23H27N5O5S2/c1-4-28-20(29)19(35-21(28)16(13-24)22(30)33-5-2)14-25-15-6-7-18(31-3)17(12-15)26-23(34)27-8-10-32-11-9-27/h6-7,12,14,25H,4-5,8-11H2,1-3H3,(H,26,34)/b19-14+,21-16+
• InChIKey: ZKOQVBIDNGSBIS-UFDHTVHMSA-N
• XLogP: 1.05
• TPSA: 117.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 11191576) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)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-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(OC)c(NC(=S)N3CCOCC3)c2)c(=O)n1CC.

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

The InChIKey is ZKOQVBIDNGSBIS-UFDHTVHMSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-4-28-20(29)19(35-21(28)16(13-24)22(30)33-5-2)14-25-15-6-7-18(31-3)17(12-15)26-23(34)27-8-10-32-11-9-27/h6-7,12,14,25H,4-5,8-11H2,1-3H3,(H,26,34)/b19-14+,21-16+.

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

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 517.63 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-methoxy-3-(morpholine-4-carbothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11191576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).