2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

C21H24N4O5S — CID 71210720

About 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 71210720) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• PubChem CID: 71210720
• Molecular Formula: C21H24N4O5S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• SMILES: CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(OCCN3CCOCC3)c2)c1=O
• InChI: InChI=1S/C21H24N4O5S/c1-2-25-19(26)18(31-20(25)17(13-22)21(27)28)14-23-15-4-3-5-16(12-15)30-11-8-24-6-9-29-10-7-24/h3-5,12,14,23H,2,6-11H2,1H3,(H,27,28)
• InChIKey: MMWDYKYOCVGWMY-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The IUPAC name of 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 71210720) is 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

What is the SMILES notation for 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The canonical SMILES for 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(OCCN3CCOCC3)c2)c1=O.

What is the InChIKey of 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The InChIKey is MMWDYKYOCVGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-2-25-19(26)18(31-20(25)17(13-22)21(27)28)14-23-15-4-3-5-16(12-15)30-11-8-24-6-9-29-10-7-24/h3-5,12,14,23H,2,6-11H2,1H3,(H,27,28).

What are the key properties of 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 444.51 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[3-ethyl-5-[[3-(2-morpholin-4-ylethoxy)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 71210720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).