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

C15H12FN3O2S — CID 110448613

IUPAC7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(Cc1nc(C)cs1)C2C#N
InChIInChI=1S/C15H12FN3O2S/c1-8-7-22-12(18-8)6-19-10(5-17)13-9(16)3-4-11(21-2)14(13)15(19)20/h3-4,7,10H,6H2,1-2H3
InChIKeyPDQDVFDPJSZPCI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.82
Rot. Bonds3

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

7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448613) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448613
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(Cc1nc(C)cs1)C2C#N
InChIInChI=1S/C15H12FN3O2S/c1-8-7-22-12(18-8)6-19-10(5-17)13-9(16)3-4-11(21-2)14(13)15(19)20/h3-4,7,10H,6H2,1-2H3
InChIKeyPDQDVFDPJSZPCI-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 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448613) is 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(F)c2c1C(=O)N(Cc1nc(C)cs1)C2C#N.
What is the InChIKey of 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is PDQDVFDPJSZPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-8-7-22-12(18-8)6-19-10(5-17)13-9(16)3-4-11(21-2)14(13)15(19)20/h3-4,7,10H,6H2,1-2H3.
What are the key properties of 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
7-fluoro-4-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 7-fluoro-4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).