5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole

C21H17ClN2O2S — CID 2745584

IUPAC5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(-c3csc(COc4cccc(Cl)c4)n3)on2)cc1C
InChIInChI=1S/C21H17ClN2O2S/c1-13-6-7-15(8-14(13)2)18-10-20(26-24-18)19-12-27-21(23-19)11-25-17-5-3-4-16(22)9-17/h3-10,12H,11H2,1-2H3
InChIKeyWROXVEBNUGCLSE-UHFFFAOYSA-N
MW396.90 g/mol
LogP6.31
Rot. Bonds5

About 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole

5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole (PubChem CID 2745584) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole
PubChem CID2745584
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(-c3csc(COc4cccc(Cl)c4)n3)on2)cc1C
InChIInChI=1S/C21H17ClN2O2S/c1-13-6-7-15(8-14(13)2)18-10-20(26-24-18)19-12-27-21(23-19)11-25-17-5-3-4-16(22)9-17/h3-10,12H,11H2,1-2H3
InChIKeyWROXVEBNUGCLSE-UHFFFAOYSA-N
XLogP6.31
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3-phenylisoxazole
CID 2745588
3-(2,4-Dichlorophenyl)-5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1,2-oxazole
CID 2745631
Ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate
CID 2745407
5-[2-[(3,5-Dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-phenyl-1,2-oxazole
CID 2745519
methyl (Z)-2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate
CID 20082063
Methyl 2-[2-[5-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]phenyl]-3-methoxyprop-2-enoate
CID 67784394
[4-[3-(3,4-Dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 2746460
5-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]-3-[3-(trifluoromethyl)phenyl]-1,2-oxazole
CID 3805872
Ethyl 5-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate
CID 2745419
3-(2,6-Dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole
CID 2747344
2-[4-[4-[2-[1-(2-Chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 58539389
Ethyl 2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-1,3-thiazole-4-carboxylate
CID 58539437

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole?
The IUPAC name of 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole (CID 2745584) is 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole?
The canonical SMILES for 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole is Cc1ccc(-c2cc(-c3csc(COc4cccc(Cl)c4)n3)on2)cc1C.
What is the InChIKey of 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole?
The InChIKey is WROXVEBNUGCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-13-6-7-15(8-14(13)2)18-10-20(26-24-18)19-12-27-21(23-19)11-25-17-5-3-4-16(22)9-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole?
5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole has a molecular weight of 396.90 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-(3,4-dimethylphenyl)-1,2-oxazole is sourced from PubChem (CID 2745584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).