2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

C26H21F2N5O2S — CID 4991485

About 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 4991485) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• PubChem CID: 4991485
• Molecular Formula: C26H21F2N5O2S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• SMILES: N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H21F2N5O2S/c27-26(28)35-19-12-10-17(11-13-19)15-21-24(34)33(18-7-3-1-4-8-18)25(36-21)20(16-29)23-31-30-22-9-5-2-6-14-32(22)23/h1,3-4,7-8,10-13,15,26H,2,5-6,9,14H2
• InChIKey: DKZWZAFHIIZIJT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 85.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 4991485) is 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

What is the SMILES notation for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The canonical SMILES for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The InChIKey is DKZWZAFHIIZIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c27-26(28)35-19-12-10-17(11-13-19)15-21-24(34)33(18-7-3-1-4-8-18)25(36-21)20(16-29)23-31-30-22-9-5-2-6-14-32(22)23/h1,3-4,7-8,10-13,15,26H,2,5-6,9,14H2.

What are the key properties of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 505.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 4991485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).