4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile

C11H6Cl2N2OS — CID 80687230

IUPAC4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)c(CCl)s2)cc1
InChIInChI=1S/C11H6Cl2N2OS/c12-5-9-10(13)15-11(17-9)16-8-3-1-7(6-14)2-4-8/h1-4H,5H2
InChIKeyQSWRFKOVYWTVGB-UHFFFAOYSA-N
MW285.16 g/mol
LogP4.20
Rot. Bonds3

About 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile

4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile (PubChem CID 80687230) has the molecular formula C11H6Cl2N2OS and a molecular weight of 285.16 g/mol. Its IUPAC name is 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile
PubChem CID80687230
Molecular FormulaC11H6Cl2N2OS
Molecular Weight285.16 g/mol
Exact Mass283.96
IUPAC Name4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)c(CCl)s2)cc1
InChIInChI=1S/C11H6Cl2N2OS/c12-5-9-10(13)15-11(17-9)16-8-3-1-7(6-14)2-4-8/h1-4H,5H2
InChIKeyQSWRFKOVYWTVGB-UHFFFAOYSA-N
XLogP4.20
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(chloromethyl)-2-(4-methylphenoxy)-1,3-thiazole
CID 73012766
4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole
CID 116802045
4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile
CID 80692327
1-(4-chloro-2-phenoxy-1,3-thiazol-5-yl)-N-methylmethanamine
CID 46785285
4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 58974961
4-chloro-5-(chloromethyl)-2-(4-chloro-2-methylphenoxy)-1,3-thiazole
CID 80687597
4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile
CID 133428811
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
4-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 62868776

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile?
The IUPAC name of 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile (CID 80687230) is 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile is N#Cc1ccc(Oc2nc(Cl)c(CCl)s2)cc1.
What is the InChIKey of 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile?
The InChIKey is QSWRFKOVYWTVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2OS/c12-5-9-10(13)15-11(17-9)16-8-3-1-7(6-14)2-4-8/h1-4H,5H2.
What are the key properties of 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile?
4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile has a molecular weight of 285.16 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile is sourced from PubChem (CID 80687230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).