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

C16H14FN3O2S — CID 110448620

IUPAC7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(CCc1nc(C)cs1)C2C#N
InChIInChI=1S/C16H14FN3O2S/c1-9-8-23-13(19-9)5-6-20-11(7-18)14-10(17)3-4-12(22-2)15(14)16(20)21/h3-4,8,11H,5-6H2,1-2H3
InChIKeyJHTOLQOAJZKQNX-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.86
Rot. Bonds4

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

7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448620) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448620
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(CCc1nc(C)cs1)C2C#N
InChIInChI=1S/C16H14FN3O2S/c1-9-8-23-13(19-9)5-6-20-11(7-18)14-10(17)3-4-12(22-2)15(14)16(20)21/h3-4,8,11H,5-6H2,1-2H3
InChIKeyJHTOLQOAJZKQNX-UHFFFAOYSA-N
XLogP2.86
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448620) is 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(F)c2c1C(=O)N(CCc1nc(C)cs1)C2C#N.
What is the InChIKey of 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JHTOLQOAJZKQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-9-8-23-13(19-9)5-6-20-11(7-18)14-10(17)3-4-12(22-2)15(14)16(20)21/h3-4,8,11H,5-6H2,1-2H3.
What are the key properties of 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 331.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).