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

C15H12FN3O2S — CID 110448572

IUPAC4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(Cc1nc(C)cs1)C2=O
InChIInChI=1S/C15H12FN3O2S/c1-8-7-22-13(18-8)6-19-12(5-17)10-3-9(21-2)4-11(16)14(10)15(19)20/h3-4,7,12H,6H2,1-2H3
InChIKeyGWJORSXNGZPHBP-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.82
Rot. Bonds3

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

4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448572) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448572
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(Cc1nc(C)cs1)C2=O
InChIInChI=1S/C15H12FN3O2S/c1-8-7-22-13(18-8)6-19-12(5-17)10-3-9(21-2)4-11(16)14(10)15(19)20/h3-4,7,12H,6H2,1-2H3
InChIKeyGWJORSXNGZPHBP-UHFFFAOYSA-N
XLogP2.82
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448572) is 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(F)c2c(c1)C(C#N)N(Cc1nc(C)cs1)C2=O.
What is the InChIKey of 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is GWJORSXNGZPHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-8-7-22-13(18-8)6-19-12(5-17)10-3-9(21-2)4-11(16)14(10)15(19)20/h3-4,7,12H,6H2,1-2H3.
What are the key properties of 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).