2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile

C16H8Cl2N2OS — CID 118984599

IUPAC2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)oc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H8Cl2N2OS/c17-11-3-1-10(2-4-11)15-20-14(9-19)16(21-15)22-13-7-5-12(18)6-8-13/h1-8H
InChIKeyCNKQICYCLHHAOQ-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.67
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile (PubChem CID 118984599) has the molecular formula C16H8Cl2N2OS and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
PubChem CID118984599
Molecular FormulaC16H8Cl2N2OS
Molecular Weight347.23 g/mol
Exact Mass345.97
IUPAC Name2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)oc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H8Cl2N2OS/c17-11-3-1-10(2-4-11)15-20-14(9-19)16(21-15)22-13-7-5-12(18)6-8-13/h1-8H
InChIKeyCNKQICYCLHHAOQ-UHFFFAOYSA-N
XLogP5.67
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 118984597
2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 17012788
2-(2-fluorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 118984773
5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 12006863
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole
CID 58119312
N-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 51064723
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
2-(4-chlorophenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 2920810
3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 2821439

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile (CID 118984599) is 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(Cl)cc2)oc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
The InChIKey is CNKQICYCLHHAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2OS/c17-11-3-1-10(2-4-11)15-20-14(9-19)16(21-15)22-13-7-5-12(18)6-8-13/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile has a molecular weight of 347.23 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 118984599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).