4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile

C18H13ClN2OS — CID 38639388

IUPAC4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2coc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H13ClN2OS/c19-16-7-5-15(6-8-16)18-21-17(10-22-18)12-23-11-14-3-1-13(9-20)2-4-14/h1-8,10H,11-12H2
InChIKeyRRUXPHDTJSJKBJ-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.30
Rot. Bonds5

About 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile

4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile (PubChem CID 38639388) has the molecular formula C18H13ClN2OS and a molecular weight of 340.84 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile
PubChem CID38639388
Molecular FormulaC18H13ClN2OS
Molecular Weight340.84 g/mol
Exact Mass340.04
IUPAC Name4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2coc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H13ClN2OS/c19-16-7-5-15(6-8-16)18-21-17(10-22-18)12-23-11-14-3-1-13(9-20)2-4-14/h1-8,10H,11-12H2
InChIKeyRRUXPHDTJSJKBJ-UHFFFAOYSA-N
XLogP5.30
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-cyanophenyl)acetamide
CID 38639522
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229491
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104930
4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 55542268
4-[4-(ethylaminomethyl)-1,3-oxazol-2-yl]benzonitrile
CID 65288463
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine
CID 159604704
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-prop-2-enylacetamide
CID 38639607
4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile
CID 55739614
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 68558547
3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24668715
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 39411765

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile (CID 38639388) is 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile is N#Cc1ccc(CSCc2coc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile?
The InChIKey is RRUXPHDTJSJKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c19-16-7-5-15(6-8-16)18-21-17(10-22-18)12-23-11-14-3-1-13(9-20)2-4-14/h1-8,10H,11-12H2.
What are the key properties of 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile?
4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile has a molecular weight of 340.84 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 38639388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).