ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate

C19H17N5O3S — CID 142670593

About ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 142670593) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 142670593
• Molecular Formula: C19H17N5O3S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.11
• IUPAC Name: ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)C(C#N)=c1sc(=CNc2cccc3cnncc23)c(=O)n1CC
• InChI: InChI=1S/C19H17N5O3S/c1-3-24-17(25)16(28-18(24)13(8-20)19(26)27-4-2)11-21-15-7-5-6-12-9-22-23-10-14(12)15/h5-7,9-11,21H,3-4H2,1-2H3
• InChIKey: XNXONFXXZNOIPE-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 142670593) is ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=c1sc(=CNc2cccc3cnncc23)c(=O)n1CC.

What is the InChIKey of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is XNXONFXXZNOIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-3-24-17(25)16(28-18(24)13(8-20)19(26)27-4-2)11-21-15-7-5-6-12-9-22-23-10-14(12)15/h5-7,9-11,21H,3-4H2,1-2H3.

What are the key properties of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 395.44 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(phthalazin-5-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 142670593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).