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

C22H26N4O3S — CID 59202910

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

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 59202910) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 59202910
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(CN3CCCC3)c2)c(=O)n1CC
• InChI: InChI=1S/C22H26N4O3S/c1-3-26-20(27)19(30-21(26)18(13-23)22(28)29-4-2)14-24-17-9-7-8-16(12-17)15-25-10-5-6-11-25/h7-9,12,14,24H,3-6,10-11,15H2,1-2H3/b19-14+,21-18-
• InChIKey: QNZQKPLEBFYRGE-DLZXYOEASA-N
• XLogP: 1.61
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 59202910) is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(CN3CCCC3)c2)c(=O)n1CC.

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

The InChIKey is QNZQKPLEBFYRGE-DLZXYOEASA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-26-20(27)19(30-21(26)18(13-23)22(28)29-4-2)14-24-17-9-7-8-16(12-17)15-25-10-5-6-11-25/h7-9,12,14,24H,3-6,10-11,15H2,1-2H3/b19-14+,21-18-.

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

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 426.54 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 59202910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).