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

C15H11F2N3OS — CID 110448389

IUPAC5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1csc(CCN2C(=O)c3cc(F)cc(F)c3C2C#N)n1
InChIInChI=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
InChIKeyACZIXDKKCRMDDF-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.99
Rot. Bonds3

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 Name5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448389
Molecular FormulaC15H11F2N3OS
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1csc(CCN2C(=O)c3cc(F)cc(F)c3C2C#N)n1
InChIInChI=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
InChIKeyACZIXDKKCRMDDF-UHFFFAOYSA-N
XLogP2.99
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).