prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate

C25H29N5O5S — CID 163629116

About prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate

prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 163629116) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 163629116
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate
• SMILES: C=CCOC(=O)/C(C#N)=c1\s/c(=C\CNc2cccc(OCC(=O)N3CCNCC3)c2)c(=O)n1CC
• InChI: InChI=1S/C25H29N5O5S/c1-3-14-34-25(33)20(16-26)24-30(4-2)23(32)21(36-24)8-9-28-18-6-5-7-19(15-18)35-17-22(31)29-12-10-27-11-13-29/h3,5-8,15,27-28H,1,4,9-14,17H2,2H3/b21-8-,24-20-
• InChIKey: HUOAZAQHMIFQLM-GZYVSHBSSA-N
• XLogP: 0.04
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 163629116) is prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)/C(C#N)=c1\s/c(=C\CNc2cccc(OCC(=O)N3CCNCC3)c2)c(=O)n1CC.

What is the InChIKey of prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is HUOAZAQHMIFQLM-GZYVSHBSSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-3-14-34-25(33)20(16-26)24-30(4-2)23(32)21(36-24)8-9-28-18-6-5-7-19(15-18)35-17-22(31)29-12-10-27-11-13-29/h3,5-8,15,27-28H,1,4,9-14,17H2,2H3/b21-8-,24-20-.

What are the key properties of prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate?

prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 511.60 g/mol, XLogP of 0.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[2-[3-(2-oxo-2-piperazin-1-ylethoxy)anilino]ethylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 163629116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).