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

C19H22N4O4S — CID 71210724

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

2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 71210724) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• PubChem CID: 71210724
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• SMILES: CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(OCCN(C)C)c2)c1=O
• InChI: InChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-6-5-7-14(10-13)27-9-8-22(2)3/h5-7,10,12,21H,4,8-9H2,1-3H3,(H,25,26)
• InChIKey: TZDVAWKZDKMGIB-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 71210724) is 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

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

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

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

The InChIKey is TZDVAWKZDKMGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-6-5-7-14(10-13)27-9-8-22(2)3/h5-7,10,12,21H,4,8-9H2,1-3H3,(H,25,26).

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

2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 402.48 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 71210724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).