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

C15H13N3OS — CID 110448037

IUPAC6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)N(CCc1nccs1)C2=O
InChIInChI=1S/C15H13N3OS/c1-10-2-3-11-12(8-10)13(9-16)18(15(11)19)6-4-14-17-5-7-20-14/h2-3,5,7-8,13H,4,6H2,1H3
InChIKeyLCOGOPSDPFANDQ-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.71
Rot. Bonds3

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

6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile (PubChem CID 110448037) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
PubChem CID110448037
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)N(CCc1nccs1)C2=O
InChIInChI=1S/C15H13N3OS/c1-10-2-3-11-12(8-10)13(9-16)18(15(11)19)6-4-14-17-5-7-20-14/h2-3,5,7-8,13H,4,6H2,1H3
InChIKeyLCOGOPSDPFANDQ-UHFFFAOYSA-N
XLogP2.71
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile (CID 110448037) is 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile is Cc1ccc2c(c1)C(C#N)N(CCc1nccs1)C2=O.
What is the InChIKey of 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
The InChIKey is LCOGOPSDPFANDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-2-3-11-12(8-10)13(9-16)18(15(11)19)6-4-14-17-5-7-20-14/h2-3,5,7-8,13H,4,6H2,1H3.
What are the key properties of 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile has a molecular weight of 283.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).