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

C17H11ClN2OS — CID 118984597

IUPAC2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(Sc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIInChI=1S/C17H11ClN2OS/c1-11-2-8-14(9-3-11)22-17-15(10-19)20-16(21-17)12-4-6-13(18)7-5-12/h2-9H,1H3
InChIKeyQTZFABYVWNJFMO-UHFFFAOYSA-N
MW326.81 g/mol
LogP5.33
Rot. Bonds3

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

2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile (PubChem CID 118984597) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile
PubChem CID118984597
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(Sc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIInChI=1S/C17H11ClN2OS/c1-11-2-8-14(9-3-11)22-17-15(10-19)20-16(21-17)12-4-6-13(18)7-5-12/h2-9H,1H3
InChIKeyQTZFABYVWNJFMO-UHFFFAOYSA-N
XLogP5.33
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.81
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 118984599
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)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
N-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 51064723
5-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)-1,3-oxazole
CID 12995330
5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 91901034
[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium
CID 66486239
5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 12006863
6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile
CID 134997077
N,N-dimethyl-2-(4-methylphenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carboxamide
CID 51065080
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile (CID 118984597) is 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile is Cc1ccc(Sc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
The InChIKey is QTZFABYVWNJFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c1-11-2-8-14(9-3-11)22-17-15(10-19)20-16(21-17)12-4-6-13(18)7-5-12/h2-9H,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-(4-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile has a molecular weight of 326.81 g/mol, XLogP of 5.33, 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-methylphenyl)sulfanyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 118984597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).