2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H13N3OS — CID 18074846

About 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 18074846) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 18074846
• Molecular Formula: C20H13N3OS
• Molecular Weight: 343.41 g/mol
• Exact Mass: 343.08
• IUPAC Name: 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: Cc1ccccc1-n1c(=C(C#N)C#N)s/c(=C/c2ccccc2)c1=O
• InChI: InChI=1S/C20H13N3OS/c1-14-7-5-6-10-17(14)23-19(24)18(11-15-8-3-2-4-9-15)25-20(23)16(12-21)13-22/h2-11H,1H3/b18-11+
• InChIKey: QDHOVBWULTVHLV-WOJGMQOQSA-N
• XLogP: 2.23
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 18074846) is 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1ccccc1-n1c(=C(C#N)C#N)s/c(=C/c2ccccc2)c1=O.

What is the InChIKey of 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is QDHOVBWULTVHLV-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H13N3OS/c1-14-7-5-6-10-17(14)23-19(24)18(11-15-8-3-2-4-9-15)25-20(23)16(12-21)13-22/h2-11H,1H3/b18-11+.

What are the key properties of 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 343.41 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 18074846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).