2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole

C11H12F3N3O3S3 — CID 167759010

IUPAC2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESCCOCc1nnc(CS(=O)(=O)Cc2nc(C(F)(F)F)cs2)s1
InChIInChI=1S/C11H12F3N3O3S3/c1-2-20-3-8-16-17-10(22-8)6-23(18,19)5-9-15-7(4-21-9)11(12,13)14/h4H,2-3,5-6H2,1H3
InChIKeyQTAXUOAWUBLMLW-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.66
Rot. Bonds7

About 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole

2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 167759010) has the molecular formula C11H12F3N3O3S3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole
PubChem CID167759010
Molecular FormulaC11H12F3N3O3S3
Molecular Weight387.43 g/mol
Exact Mass387.00
IUPAC Name2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESCCOCc1nnc(CS(=O)(=O)Cc2nc(C(F)(F)F)cs2)s1
InChIInChI=1S/C11H12F3N3O3S3/c1-2-20-3-8-16-17-10(22-8)6-23(18,19)5-9-15-7(4-21-9)11(12,13)14/h4H,2-3,5-6H2,1H3
InChIKeyQTAXUOAWUBLMLW-UHFFFAOYSA-N
XLogP2.66
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-ethylpyrazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 166263702
2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 166373202
4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole
CID 104932543
N-(dimethylsulfamoyl)-N-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine
CID 71984699
ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate
CID 103473378
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonylmethyl]-3-(trifluoromethyl)-1,2-oxazole
CID 167866045
2-(chloromethyl)-4-(trifluoromethyl)-1,3-thiazole
CID 62921994
2-(bromomethyl)-4-(trifluoromethyl)-1,3-thiazole
CID 67357137
4-amino-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide
CID 120563759
N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiophene-2-sulfonamide
CID 71984704
2-(ethylsulfonylmethyl)-1,3-thiazol-4-amine
CID 117187031
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole (CID 167759010) is 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole is CCOCc1nnc(CS(=O)(=O)Cc2nc(C(F)(F)F)cs2)s1.
What is the InChIKey of 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is QTAXUOAWUBLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S3/c1-2-20-3-8-16-17-10(22-8)6-23(18,19)5-9-15-7(4-21-9)11(12,13)14/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole?
2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 387.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 167759010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).