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

C14H10FN3OS — CID 110448163

IUPAC6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1csc(CN2C(=O)c3ccc(F)cc3C2C#N)n1
InChIInChI=1S/C14H10FN3OS/c1-8-7-20-13(17-8)6-18-12(5-16)11-4-9(15)2-3-10(11)14(18)19/h2-4,7,12H,6H2,1H3
InChIKeyPSSPWQLVKRXHFW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.81
Rot. Bonds2

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

6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448163) has the molecular formula C14H10FN3OS and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448163
Molecular FormulaC14H10FN3OS
Molecular Weight287.32 g/mol
Exact Mass287.05
IUPAC Name6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1csc(CN2C(=O)c3ccc(F)cc3C2C#N)n1
InChIInChI=1S/C14H10FN3OS/c1-8-7-20-13(17-8)6-18-12(5-16)11-4-9(15)2-3-10(11)14(18)19/h2-4,7,12H,6H2,1H3
InChIKeyPSSPWQLVKRXHFW-UHFFFAOYSA-N
XLogP2.81
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448163) is 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is Cc1csc(CN2C(=O)c3ccc(F)cc3C2C#N)n1.
What is the InChIKey of 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is PSSPWQLVKRXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3OS/c1-8-7-20-13(17-8)6-18-12(5-16)11-4-9(15)2-3-10(11)14(18)19/h2-4,7,12H,6H2,1H3.
What are the key properties of 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 287.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).