prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C25H29N5O5S — CID 59203052

About prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 59203052) 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-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 59203052
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: C=CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(OCC(=O)N3CCN(C)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C25H29N5O5S/c1-4-13-34-25(33)20(15-26)24-30(5-2)23(32)21(36-24)16-27-18-7-6-8-19(14-18)35-17-22(31)29-11-9-28(3)10-12-29/h4,6-8,14,16,27H,1,5,9-13,17H2,2-3H3/b21-16+,24-20-
• InChIKey: NZVGKPQDXRECEB-OQLSJMBCSA-N
• XLogP: 0.34
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
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-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 59203052) is prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(OCC(=O)N3CCN(C)CC3)c2)c(=O)n1CC.

What is the InChIKey of prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is NZVGKPQDXRECEB-OQLSJMBCSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-4-13-34-25(33)20(15-26)24-30(5-2)23(32)21(36-24)16-27-18-7-6-8-19(14-18)35-17-22(31)29-11-9-28(3)10-12-29/h4,6-8,14,16,27H,1,5,9-13,17H2,2-3H3/b21-16+,24-20-.

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

prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 511.60 g/mol, XLogP of 0.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 59203052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).