(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C28H28N6O2S — CID 59203073

About (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 59203073) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 59203073
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(CCN3CCc4ccccc4C3)c2)s/c1=C(/C#N)C(=O)NCC#N
• InChI: InChI=1S/C28H28N6O2S/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/h3-9,16,18,32H,2,10-11,13-15,19H2,1H3,(H,31,35)/b25-18+,28-24-
• InChIKey: RCYNGIHSRCIZCM-XBIFHMOGSA-N
• XLogP: 1.69
• 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	512.64
LogP ≤ 5	1.69
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-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 59203073) is (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2cccc(CCN3CCc4ccccc4C3)c2)s/c1=C(/C#N)C(=O)NCC#N.

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

The InChIKey is RCYNGIHSRCIZCM-XBIFHMOGSA-N. The full InChI is InChI=1S/C28H28N6O2S/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/h3-9,16,18,32H,2,10-11,13-15,19H2,1H3,(H,31,35)/b25-18+,28-24-.

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

(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 512.64 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-5-[[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 59203073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).