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

C21H19N3O3S2 — CID 31460895

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nnc(-c4ccc(C)cc4)o3)cs2)cc1OC
InChIInChI=1S/C21H19N3O3S2/c1-13-4-6-14(7-5-13)19-23-24-21(27-19)29-12-16-11-28-20(22-16)15-8-9-17(25-2)18(10-15)26-3/h4-11H,12H2,1-3H3
InChIKeyMVKWUPMKRZMOTA-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.48
Rot. Bonds7

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

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 31460895) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID31460895
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nnc(-c4ccc(C)cc4)o3)cs2)cc1OC
InChIInChI=1S/C21H19N3O3S2/c1-13-4-6-14(7-5-13)19-23-24-21(27-19)29-12-16-11-28-20(22-16)15-8-9-17(25-2)18(10-15)26-3/h4-11H,12H2,1-3H3
InChIKeyMVKWUPMKRZMOTA-UHFFFAOYSA-N
XLogP5.48
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 38843875
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
CID 7468441
2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 112787266
2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 16764816
2-(3,5-dimethoxyphenyl)-5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 39526958
2-(4-methoxyphenyl)-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 42476331
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7805688

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 31460895) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nc(CSc3nnc(-c4ccc(C)cc4)o3)cs2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is MVKWUPMKRZMOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-4-6-14(7-5-13)19-23-24-21(27-19)29-12-16-11-28-20(22-16)15-8-9-17(25-2)18(10-15)26-3/h4-11H,12H2,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 425.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31460895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).