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

C23H27N5O4S — CID 71207717

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

ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 71207717) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 71207717
• Molecular Formula: C23H27N5O4S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.18
• IUPAC Name: ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)C(C#N)=c1sc(=CNc2cccc(C(=O)N3CCN(C)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C23H27N5O4S/c1-4-28-21(30)19(33-22(28)18(14-24)23(31)32-5-2)15-25-17-8-6-7-16(13-17)20(29)27-11-9-26(3)10-12-27/h6-8,13,15,25H,4-5,9-12H2,1-3H3
• InChIKey: FDBKRLIECPPTIB-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 71207717) is ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=c1sc(=CNc2cccc(C(=O)N3CCN(C)CC3)c2)c(=O)n1CC.

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

The InChIKey is FDBKRLIECPPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-4-28-21(30)19(33-22(28)18(14-24)23(31)32-5-2)15-25-17-8-6-7-16(13-17)20(29)27-11-9-26(3)10-12-27/h6-8,13,15,25H,4-5,9-12H2,1-3H3.

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

ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 469.57 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 71207717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).