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

C16H14FN3O2S — CID 110448584

IUPAC4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(CCc1nc(C)cs1)C2=O
InChIInChI=1S/C16H14FN3O2S/c1-9-8-23-14(19-9)3-4-20-13(7-18)11-5-10(22-2)6-12(17)15(11)16(20)21/h5-6,8,13H,3-4H2,1-2H3
InChIKeyXGICVDWGGCCNBA-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.86
Rot. Bonds4

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

4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448584) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448584
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(CCc1nc(C)cs1)C2=O
InChIInChI=1S/C16H14FN3O2S/c1-9-8-23-14(19-9)3-4-20-13(7-18)11-5-10(22-2)6-12(17)15(11)16(20)21/h5-6,8,13H,3-4H2,1-2H3
InChIKeyXGICVDWGGCCNBA-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 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448584) is 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(F)c2c(c1)C(C#N)N(CCc1nc(C)cs1)C2=O.
What is the InChIKey of 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is XGICVDWGGCCNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-9-8-23-14(19-9)3-4-20-13(7-18)11-5-10(22-2)6-12(17)15(11)16(20)21/h5-6,8,13H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
4-fluoro-6-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 4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).