5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile

C19H16ClN3OS — CID 58283715

IUPAC5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Oc2snc(Cc3ccc(Cl)cc3)c2C#N)c(C)cc1N
InChIInChI=1S/C19H16ClN3OS/c1-11-8-18(12(2)7-16(11)22)24-19-15(10-21)17(23-25-19)9-13-3-5-14(20)6-4-13/h3-8H,9,22H2,1-2H3
InChIKeyBRAZDAQONBLXOH-UHFFFAOYSA-N
MW369.88 g/mol
LogP5.25
Rot. Bonds4

About 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile

5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile (PubChem CID 58283715) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile
PubChem CID58283715
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Oc2snc(Cc3ccc(Cl)cc3)c2C#N)c(C)cc1N
InChIInChI=1S/C19H16ClN3OS/c1-11-8-18(12(2)7-16(11)22)24-19-15(10-21)17(23-25-19)9-13-3-5-14(20)6-4-13/h3-8H,9,22H2,1-2H3
InChIKeyBRAZDAQONBLXOH-UHFFFAOYSA-N
XLogP5.25
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66689933
5-(4-Amino-2,5-dimethylphenoxy)-3-tert-butylisothiazole-4-carbonitrile
CID 58283704
N'-(4-{[3-(4-chlorobenzyl)-4-cyanoisothiazol-5-yl]oxy}-2,5-dimethylphenyl)-N-ethyl-N-methylimidoformamide
CID 58283707
4-[(4-Chloro-3-phenyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylaniline
CID 58283709
2,5-Dimethyl-4-[(3-phenyl-1,2-thiazol-5-yl)oxy]aniline
CID 58283710
N'-[4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 66689960
N'-[4-[(4-cyano-3-phenyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 66690080
N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690168
N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide
CID 66690434
N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690542
N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 66690589
N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690692

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile (CID 58283715) is 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile is Cc1cc(Oc2snc(Cc3ccc(Cl)cc3)c2C#N)c(C)cc1N.
What is the InChIKey of 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is BRAZDAQONBLXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-11-8-18(12(2)7-16(11)22)24-19-15(10-21)17(23-25-19)9-13-3-5-14(20)6-4-13/h3-8H,9,22H2,1-2H3.
What are the key properties of 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile?
5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 369.88 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58283715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).