ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate

C24H24FN5O4S — CID 55771913

About ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 55771913) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 55771913
• Molecular Formula: C24H24FN5O4S
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.15
• IUPAC Name: ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=c1/s/c(=C/c2cnc(N3CCCC3)nc2)c(=O)n1CC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C24H24FN5O4S/c1-2-34-22(32)12-21-30(15-20(31)28-18-7-5-6-17(25)11-18)23(33)19(35-21)10-16-13-26-24(27-14-16)29-8-3-4-9-29/h5-7,10-14H,2-4,8-9,15H2,1H3,(H,28,31)/b19-10+,21-12+
• InChIKey: YPGQBSBGQQHXLY-UCUPTGISSA-N
• XLogP: 1.25
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 55771913) is ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C/c2cnc(N3CCCC3)nc2)c(=O)n1CC(=O)Nc1cccc(F)c1.

What is the InChIKey of ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is YPGQBSBGQQHXLY-UCUPTGISSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-2-34-22(32)12-21-30(15-20(31)28-18-7-5-6-17(25)11-18)23(33)19(35-21)10-16-13-26-24(27-14-16)29-8-3-4-9-29/h5-7,10-14H,2-4,8-9,15H2,1H3,(H,28,31)/b19-10+,21-12+.

What are the key properties of ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 497.55 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(5E)-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 55771913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).