2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile

C11H7ClN2OS — CID 82423065

IUPAC2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H7ClN2OS/c12-8-1-3-9(4-2-8)15-7-11-14-6-10(5-13)16-11/h1-4,6H,7H2
InChIKeyQKMZHRCLRIFIKX-UHFFFAOYSA-N
MW250.71 g/mol
LogP3.25
Rot. Bonds3

About 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile

2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82423065) has the molecular formula C11H7ClN2OS and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
PubChem CID82423065
Molecular FormulaC11H7ClN2OS
Molecular Weight250.71 g/mol
Exact Mass250.00
IUPAC Name2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H7ClN2OS/c12-8-1-3-9(4-2-8)15-7-11-14-6-10(5-13)16-11/h1-4,6H,7H2
InChIKeyQKMZHRCLRIFIKX-UHFFFAOYSA-N
XLogP3.25
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[2-(3-Chlorophenoxy)-1,3-thiazol-5-yl]methyl}morpholine
CID 2768169
2-Chloro-5-[(4-chlorophenoxy)methyl]-1,3-thiazole
CID 3379732
2-Chloro-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-thiazole
CID 1490830
2-[(2,4-Difluorophenoxy)methyl]-5-methyl-1,3-thiazole
CID 89438623
1-[5-[(4-Chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol
CID 143872017
2-Chloro-5-[(3-chloro-4-fluorophenoxy)methyl]-1,3-thiazole
CID 79764502
2-Chloro-5-[(2-chloro-4-fluorophenoxy)methyl]-1,3-thiazole
CID 79765382
2-[(2-Fluorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82423006
2-[2-[(2-Fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423018
[2-[(2-Fluorophenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82423020
2-[(4-Fluorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82423029
2-[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423041

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile (CID 82423065) is 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is QKMZHRCLRIFIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2OS/c12-8-1-3-9(4-2-8)15-7-11-14-6-10(5-13)16-11/h1-4,6H,7H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile?
2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 250.71 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82423065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).