ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C18H19N3O4S — CID 11268798

About ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 11268798) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 11268798
• Molecular Formula: C18H19N3O4S
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.11
• IUPAC Name: ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(O)c(C)c2)c(=O)n1CC
• InChI: InChI=1S/C18H19N3O4S/c1-4-21-16(23)15(10-20-12-6-7-14(22)11(3)8-12)26-17(21)13(9-19)18(24)25-5-2/h6-8,10,20,22H,4-5H2,1-3H3/b15-10+,17-13+
• InChIKey: ZSNQZLOJFCIAGD-BYGJEXMUSA-N
• XLogP: 1.03
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 11268798) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(O)c(C)c2)c(=O)n1CC.

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

The InChIKey is ZSNQZLOJFCIAGD-BYGJEXMUSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-21-16(23)15(10-20-12-6-7-14(22)11(3)8-12)26-17(21)13(9-19)18(24)25-5-2/h6-8,10,20,22H,4-5H2,1-3H3/b15-10+,17-13+.

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

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 373.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11268798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).