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

C29H29F3N6O3S — CID 70918677

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

2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 70918677) has the molecular formula C29H29F3N6O3S and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 70918677
• Molecular Formula: C29H29F3N6O3S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.20
• IUPAC Name: 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(N(C)C(=O)CN3CCc4ccccc4C3)c2)c1=O
• InChI: InChI=1S/C29H29F3N6O3S/c1-3-38-27(41)24(42-28(38)23(14-33)26(40)35-18-29(30,31)32)15-34-21-9-6-10-22(13-21)36(2)25(39)17-37-12-11-19-7-4-5-8-20(19)16-37/h4-10,13,15,34H,3,11-12,16-18H2,1-2H3,(H,35,40)
• InChIKey: ODLJUADLAUTFCO-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 110.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 70918677) is 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(N(C)C(=O)CN3CCc4ccccc4C3)c2)c1=O.

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

The InChIKey is ODLJUADLAUTFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3S/c1-3-38-27(41)24(42-28(38)23(14-33)26(40)35-18-29(30,31)32)15-34-21-9-6-10-22(13-21)36(2)25(39)17-37-12-11-19-7-4-5-8-20(19)16-37/h4-10,13,15,34H,3,11-12,16-18H2,1-2H3,(H,35,40).

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

2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 598.65 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 2-cyano-2-[5-[[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 70918677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).