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

C22H20ClN5OS — CID 2999335

About 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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 2999335) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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: 2999335
• Molecular Formula: C22H20ClN5OS
• Molecular Weight: 437.96 g/mol
• Exact Mass: 437.11
• IUPAC Name: 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• SMILES: C=CCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C22H20ClN5OS/c1-2-11-28-21(29)18(13-15-7-9-16(23)10-8-15)30-22(28)17(14-24)20-26-25-19-6-4-3-5-12-27(19)20/h2,7-10,13H,1,3-6,11-12H2
• InChIKey: PEYAGRSJMVASMD-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 76.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.96
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2999335) is 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is C=CCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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 PEYAGRSJMVASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-2-11-28-21(29)18(13-15-7-9-16(23)10-8-15)30-22(28)17(14-24)20-26-25-19-6-4-3-5-12-27(19)20/h2,7-10,13H,1,3-6,11-12H2.

What are the key properties of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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 437.96 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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 2999335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).