2-[5-[(2,3-dimethoxyphenyl)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

C27H25N5O3S — CID 3309657

About 2-[5-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 3309657) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[5-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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: 3309657
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[5-[(2,3-dimethoxyphenyl)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: COc1cccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)c1OC
• InChI: InChI=1S/C27H25N5O3S/c1-34-21-13-9-10-18(24(21)35-2)16-22-26(33)32(19-11-5-3-6-12-19)27(36-22)20(17-28)25-30-29-23-14-7-4-8-15-31(23)25/h3,5-6,9-13,16H,4,7-8,14-15H2,1-2H3
• InChIKey: HYXBTGDPBHTHTO-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 94.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 3309657) is 2-[5-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 COc1cccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)c1OC.

What is the InChIKey of 2-[5-[(2,3-dimethoxyphenyl)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 HYXBTGDPBHTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-34-21-13-9-10-18(24(21)35-2)16-22-26(33)32(19-11-5-3-6-12-19)27(36-22)20(17-28)25-30-29-23-14-7-4-8-15-31(23)25/h3,5-6,9-13,16H,4,7-8,14-15H2,1-2H3.

What are the key properties of 2-[5-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 499.60 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,3-dimethoxyphenyl)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 3309657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).