ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C24H29FN6O5S — CID 58812883

About ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 58812883) has the molecular formula C24H29FN6O5S and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 58812883
• Molecular Formula: C24H29FN6O5S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.19
• IUPAC Name: ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(F)c(NC(=O)N3CCN(CCO)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C24H29FN6O5S/c1-3-31-21(33)20(37-22(31)17(14-26)23(34)36-4-2)15-27-16-5-6-18(25)19(13-16)28-24(35)30-9-7-29(8-10-30)11-12-32/h5-6,13,15,27,32H,3-4,7-12H2,1-2H3,(H,28,35)/b20-15+,22-17-
• InChIKey: GTICTMIUWRRGLU-QCWMVPTMSA-N
• XLogP: 0.30
• TPSA: 139.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 58812883) is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(F)c(NC(=O)N3CCN(CCO)CC3)c2)c(=O)n1CC.

What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is GTICTMIUWRRGLU-QCWMVPTMSA-N. The full InChI is InChI=1S/C24H29FN6O5S/c1-3-31-21(33)20(37-22(31)17(14-26)23(34)36-4-2)15-27-16-5-6-18(25)19(13-16)28-24(35)30-9-7-29(8-10-30)11-12-32/h5-6,13,15,27,32H,3-4,7-12H2,1-2H3,(H,28,35)/b20-15+,22-17-.

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

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 532.60 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 58812883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).