(2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide

C28H34N6O2S — CID 58795940

About (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide

(2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide (PubChem CID 58795940) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide
• PubChem CID: 58795940
• Molecular Formula: C28H34N6O2S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.25
• IUPAC Name: (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(CCN3CC[C@H]4CCCC[C@@H]4C3)c2)s/c1=C(/C#N)C(=O)NCC#N
• InChI: InChI=1S/C28H34N6O2S/c1-2-34-27(36)25(37-28(34)24(17-30)26(35)31-13-12-29)18-32-23-9-5-6-20(16-23)10-14-33-15-11-21-7-3-4-8-22(21)19-33/h5-6,9,16,18,21-22,32H,2-4,7-8,10-11,13-15,19H2,1H3,(H,31,35)/b25-18+,28-24-/t21-,22-/m1/s1
• InChIKey: AMVTVMMRVZXYJB-BICIKOJZSA-N
• XLogP: 2.15
• TPSA: 113.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

The IUPAC name of (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide (CID 58795940) is (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide.

What is the SMILES notation for (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

The canonical SMILES for (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(CCN3CC[C@H]4CCCC[C@@H]4C3)c2)s/c1=C(/C#N)C(=O)NCC#N.

What is the InChIKey of (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

The InChIKey is AMVTVMMRVZXYJB-BICIKOJZSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-2-34-27(36)25(37-28(34)24(17-30)26(35)31-13-12-29)18-32-23-9-5-6-20(16-23)10-14-33-15-11-21-7-3-4-8-22(21)19-33/h5-6,9,16,18,21-22,32H,2-4,7-8,10-11,13-15,19H2,1H3,(H,31,35)/b25-18+,28-24-/t21-,22-/m1/s1.

What are the key properties of (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

(2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide has a molecular weight of 518.69 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide is sourced from PubChem (CID 58795940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).