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

C21H24N4O3S — CID 70918435

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

2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 70918435) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid
• PubChem CID: 70918435
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid
• SMILES: CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(CCN3CCCC3)c2)c1=O
• InChI: InChI=1S/C21H24N4O3S/c1-2-25-19(26)18(29-20(25)17(13-22)21(27)28)14-23-16-7-5-6-15(12-16)8-11-24-9-3-4-10-24/h5-7,12,14,23H,2-4,8-11H2,1H3,(H,27,28)
• InChIKey: CGIJQMLMENPNGQ-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid (CID 70918435) is 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid.

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

The canonical SMILES for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(CCN3CCCC3)c2)c1=O.

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

The InChIKey is CGIJQMLMENPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-25-19(26)18(29-20(25)17(13-22)21(27)28)14-23-16-7-5-6-15(12-16)8-11-24-9-3-4-10-24/h5-7,12,14,23H,2-4,8-11H2,1H3,(H,27,28).

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

2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 412.52 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 70918435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).