2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

C26H30N6O4S — CID 89100157

About 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (PubChem CID 89100157) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
• PubChem CID: 89100157
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
• SMILES: CCNC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)CN3CCC[C@H]3CO)c2)c(=O)n1CC)C#N
• InChI: InChI=1S/C26H30N6O4S/c1-3-28-25(35)18(15-27)13-24-32(4-2)26(36)22(37-24)10-11-29-19-7-5-8-20(14-19)30-23(34)16-31-12-6-9-21(31)17-33/h5,7-8,11,14,21,29,33H,3-4,6,9,12,16-17H2,1-2H3,(H,28,35)(H,30,34)/t10?,13?,21-/m0/s1
• InChIKey: FYDXWSHWJUTUJD-GMJXJOIKSA-N
• XLogP: 0.30
• TPSA: 139.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?

The IUPAC name of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (CID 89100157) is 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?

The canonical SMILES for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is CCNC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)CN3CCC[C@H]3CO)c2)c(=O)n1CC)C#N.

What is the InChIKey of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?

The InChIKey is FYDXWSHWJUTUJD-GMJXJOIKSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-3-28-25(35)18(15-27)13-24-32(4-2)26(36)22(37-24)10-11-29-19-7-5-8-20(14-19)30-23(34)16-31-12-6-9-21(31)17-33/h5,7-8,11,14,21,29,33H,3-4,6,9,12,16-17H2,1-2H3,(H,28,35)(H,30,34)/t10?,13?,21-/m0/s1.

What are the key properties of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?

2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide has a molecular weight of 522.63 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is sourced from PubChem (CID 89100157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).