6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

C15H12FN3OS — CID 110448171

IUPAC6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1csc(CCN2C(=O)c3ccc(F)cc3C2C#N)n1
InChIInChI=1S/C15H12FN3OS/c1-9-8-21-14(18-9)4-5-19-13(7-17)12-6-10(16)2-3-11(12)15(19)20/h2-3,6,8,13H,4-5H2,1H3
InChIKeyUQJIEMLXPGKNOZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.85
Rot. Bonds3

About 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448171) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448171
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1csc(CCN2C(=O)c3ccc(F)cc3C2C#N)n1
InChIInChI=1S/C15H12FN3OS/c1-9-8-21-14(18-9)4-5-19-13(7-17)12-6-10(16)2-3-11(12)15(19)20/h2-3,6,8,13H,4-5H2,1H3
InChIKeyUQJIEMLXPGKNOZ-UHFFFAOYSA-N
XLogP2.85
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448171) is 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is Cc1csc(CCN2C(=O)c3ccc(F)cc3C2C#N)n1.
What is the InChIKey of 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is UQJIEMLXPGKNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c1-9-8-21-14(18-9)4-5-19-13(7-17)12-6-10(16)2-3-11(12)15(19)20/h2-3,6,8,13H,4-5H2,1H3.
What are the key properties of 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 301.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).