3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile

C13H11FN2OS — CID 55204271

IUPAC3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
SMILESCc1sc(=O)n(Cc2cc(C#N)ccc2F)c1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)18-13(17)16(8)7-11-5-10(6-15)3-4-12(11)14/h3-5H,7H2,1-2H3
InChIKeyHEXBJFHAGNZPJT-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.59
Rot. Bonds2

About 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile

3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile (PubChem CID 55204271) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
PubChem CID55204271
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
SMILESCc1sc(=O)n(Cc2cc(C#N)ccc2F)c1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)18-13(17)16(8)7-11-5-10(6-15)3-4-12(11)14/h3-5H,7H2,1-2H3
InChIKeyHEXBJFHAGNZPJT-UHFFFAOYSA-N
XLogP2.59
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 63312573
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310494
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 79507329
4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile
CID 47028750
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 66308132
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 63215053
1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695839
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile (CID 55204271) is 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile is Cc1sc(=O)n(Cc2cc(C#N)ccc2F)c1C.
What is the InChIKey of 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is HEXBJFHAGNZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-8-9(2)18-13(17)16(8)7-11-5-10(6-15)3-4-12(11)14/h3-5H,7H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile?
3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 55204271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).