5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

C15H11F2N3OS — CID 110448389

About 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448389) has the molecular formula C15H11F2N3OS and a molecular weight of 319.34 g/mol. Its IUPAC name is 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

• Compound Name: 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
• PubChem CID: 110448389
• Molecular Formula: C15H11F2N3OS
• Molecular Weight: 319.34 g/mol
• Exact Mass: 319.06
• IUPAC Name: 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
• SMILES: Cc1csc(CCN2C(=O)c3cc(F)cc(F)c3C2C#N)n1
• InChI: InChI=1S/C15H11F2N3OS/c1-8-7-22-13(19-8)2-3-20-12(6-18)14-10(15(20)21)4-9(16)5-11(14)17/h4-5,7,12H,2-3H2,1H3
• InChIKey: ACZIXDKKCRMDDF-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 56.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.34
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?

The IUPAC name of 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448389) is 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

What is the SMILES notation for 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?

The canonical SMILES for 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is Cc1csc(CCN2C(=O)c3cc(F)cc(F)c3C2C#N)n1.

What is the InChIKey of 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?

The InChIKey is ACZIXDKKCRMDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3OS/c1-8-7-22-13(19-8)2-3-20-12(6-18)14-10(15(20)21)4-9(16)5-11(14)17/h4-5,7,12H,2-3H2,1H3.

What are the key properties of 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?

5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 319.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).