4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile

C17H11FN2O2S — CID 174166163

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1noc(C)c1-c1sc(C=O)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H11FN2O2S/c1-9-16(10(2)22-20-9)17-14(6-13(8-21)23-17)11-3-4-12(7-19)15(18)5-11/h3-6,8H,1-2H3
InChIKeyDREZAUFUDCSZBH-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.51
Rot. Bonds3

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166163) has the molecular formula C17H11FN2O2S and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174166163
Molecular FormulaC17H11FN2O2S
Molecular Weight326.35 g/mol
Exact Mass326.05
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1noc(C)c1-c1sc(C=O)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H11FN2O2S/c1-9-16(10(2)22-20-9)17-14(6-13(8-21)23-17)11-3-4-12(7-19)15(18)5-11/h3-6,8H,1-2H3
InChIKeyDREZAUFUDCSZBH-UHFFFAOYSA-N
XLogP4.51
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-(4-Methylbenzoyl)isoxazol-4-yl](thien-2-yl)methanone
CID 576756
2-Methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile
CID 2821090
Isoxazole, 3-phenyl-5-(2-thienyl)-
CID 12307707
[3-(4-Fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-thiophen-2-ylmethanone
CID 178324306
[5-Butyl-3-(4-methylphenyl)-1,2-oxazol-4-yl]-thiophen-2-ylmethanone
CID 101844249
5-Phenyl-3-(2-thienyl)isoxazole
CID 12681082
4-[4-(2,5-Difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745904
4-[4-(2,5-Difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile
CID 22746834
5-(2,3-Difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole
CID 22995197
3-(5-Heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole
CID 22995221
5-(4-Fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole
CID 22995222
5-Fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole
CID 23543534

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile (CID 174166163) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile is Cc1noc(C)c1-c1sc(C=O)cc1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is DREZAUFUDCSZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2S/c1-9-16(10(2)22-20-9)17-14(6-13(8-21)23-17)11-3-4-12(7-19)15(18)5-11/h3-6,8H,1-2H3.
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 326.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).