(2Z)-2-[(5E)-5-[(3-bromophenyl)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

C25H20BrN5OS — CID 2317342

About (2Z)-2-[(5E)-5-[(3-bromophenyl)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

(2Z)-2-[(5E)-5-[(3-bromophenyl)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 2317342) has the molecular formula C25H20BrN5OS and a molecular weight of 518.44 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[(3-bromophenyl)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: (2Z)-2-[(5E)-5-[(3-bromophenyl)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: 2317342
• Molecular Formula: C25H20BrN5OS
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.06
• IUPAC Name: (2Z)-2-[(5E)-5-[(3-bromophenyl)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#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H20BrN5OS/c26-18-9-7-8-17(14-18)15-21-24(32)31(19-10-3-1-4-11-19)25(33-21)20(16-27)23-29-28-22-12-5-2-6-13-30(22)23/h1,3-4,7-11,14-15H,2,5-6,12-13H2/b21-15+,25-20-
• InChIKey: QNYZRXNSJXWCSW-UCMJAKSHSA-N
• XLogP: 3.53
• TPSA: 76.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[(3-bromophenyl)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 (2Z)-2-[(5E)-5-[(3-bromophenyl)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 2317342) is (2Z)-2-[(5E)-5-[(3-bromophenyl)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 (2Z)-2-[(5E)-5-[(3-bromophenyl)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 (2Z)-2-[(5E)-5-[(3-bromophenyl)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#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1.

What is the InChIKey of (2Z)-2-[(5E)-5-[(3-bromophenyl)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 QNYZRXNSJXWCSW-UCMJAKSHSA-N. The full InChI is InChI=1S/C25H20BrN5OS/c26-18-9-7-8-17(14-18)15-21-24(32)31(19-10-3-1-4-11-19)25(33-21)20(16-27)23-29-28-22-12-5-2-6-13-30(22)23/h1,3-4,7-11,14-15H,2,5-6,12-13H2/b21-15+,25-20-.

What are the key properties of (2Z)-2-[(5E)-5-[(3-bromophenyl)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?

(2Z)-2-[(5E)-5-[(3-bromophenyl)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 518.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[(3-bromophenyl)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 2317342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).