2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole

C22H21N3O4S2 — CID 55604444

IUPAC2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)c(OC)c1
InChIInChI=1S/C22H21N3O4S2/c1-14-4-6-16(7-5-14)28-11-20-24-25-22(29-20)31-13-15-12-30-21(23-15)18-9-8-17(26-2)10-19(18)27-3/h4-10,12H,11,13H2,1-3H3
InChIKeyJBMNGELPFYFJJZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.39
Rot. Bonds9

About 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole

2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 55604444) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID55604444
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)c(OC)c1
InChIInChI=1S/C22H21N3O4S2/c1-14-4-6-16(7-5-14)28-11-20-24-25-22(29-20)31-13-15-12-30-21(23-15)18-9-8-17(26-2)10-19(18)27-3/h4-10,12H,11,13H2,1-3H3
InChIKeyJBMNGELPFYFJJZ-UHFFFAOYSA-N
XLogP5.39
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 38843875
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 112787266
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 46686043
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
2-[(4-methoxyphenoxy)methyl]-5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645296
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47774160
2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 55546719
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-[4-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112775838

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 55604444) is 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole is COc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)c(OC)c1.
What is the InChIKey of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is JBMNGELPFYFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-14-4-6-16(7-5-14)28-11-20-24-25-22(29-20)31-13-15-12-30-21(23-15)18-9-8-17(26-2)10-19(18)27-3/h4-10,12H,11,13H2,1-3H3.
What are the key properties of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 455.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55604444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).