3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile

C18H11ClN2OS — CID 23797059

IUPAC3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile
SMILESN#CC(C(=O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,14H
InChIKeyYCLLJXBKSPJASG-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.95
Rot. Bonds4

About 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile

3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 23797059) has the molecular formula C18H11ClN2OS and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID23797059
Molecular FormulaC18H11ClN2OS
Molecular Weight338.82 g/mol
Exact Mass338.03
IUPAC Name3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile
SMILESN#CC(C(=O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,14H
InChIKeyYCLLJXBKSPJASG-UHFFFAOYSA-N
XLogP4.95
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile (CID 23797059) is 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile is N#CC(C(=O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is YCLLJXBKSPJASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,14H.
What are the key properties of 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile?
3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 338.82 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 23797059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).