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

C16H14F3N3O2S2 — CID 52709513

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SCc3cccc(OCC(F)(F)F)c3)o2)cs1
InChIInChI=1S/C16H14F3N3O2S2/c1-10-20-12(8-25-10)6-14-21-22-15(24-14)26-7-11-3-2-4-13(5-11)23-9-16(17,18)19/h2-5,8H,6-7,9H2,1H3
InChIKeyJDAAYYNDHAUUOP-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.66
Rot. Bonds7

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 52709513) has the molecular formula C16H14F3N3O2S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID52709513
Molecular FormulaC16H14F3N3O2S2
Molecular Weight401.44 g/mol
Exact Mass401.05
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SCc3cccc(OCC(F)(F)F)c3)o2)cs1
InChIInChI=1S/C16H14F3N3O2S2/c1-10-20-12(8-25-10)6-14-21-22-15(24-14)26-7-11-3-2-4-13(5-11)23-9-16(17,18)19/h2-5,8H,6-7,9H2,1H3
InChIKeyJDAAYYNDHAUUOP-UHFFFAOYSA-N
XLogP4.66
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7810373
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 7810645
1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
CID 146722798
5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47066323
2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 9458917
2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 71905203
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111933639
N-methyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7810425
1-(4-methylphenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31801924
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 37286339
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 52709512
2-[(2,6-dimethylphenoxy)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 136530298

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 52709513) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is Cc1nc(Cc2nnc(SCc3cccc(OCC(F)(F)F)c3)o2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is JDAAYYNDHAUUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S2/c1-10-20-12(8-25-10)6-14-21-22-15(24-14)26-7-11-3-2-4-13(5-11)23-9-16(17,18)19/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 401.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 52709513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).