5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole

C11H10F3N3OS2 — CID 150060700

IUPAC5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
SMILESCCc1nc(-c2cnc(SCCC(F)=C(F)F)s2)no1
InChIInChI=1S/C11H10F3N3OS2/c1-2-8-16-10(17-18-8)7-5-15-11(20-7)19-4-3-6(12)9(13)14/h5H,2-4H2,1H3
InChIKeyDNFTZXNJLPMZAC-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.32
Rot. Bonds6

About 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole

5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole (PubChem CID 150060700) has the molecular formula C11H10F3N3OS2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
PubChem CID150060700
Molecular FormulaC11H10F3N3OS2
Molecular Weight321.35 g/mol
Exact Mass321.02
IUPAC Name5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
SMILESCCc1nc(-c2cnc(SCCC(F)=C(F)F)s2)no1
InChIInChI=1S/C11H10F3N3OS2/c1-2-8-16-10(17-18-8)7-5-15-11(20-7)19-4-3-6(12)9(13)14/h5H,2-4H2,1H3
InChIKeyDNFTZXNJLPMZAC-UHFFFAOYSA-N
XLogP4.32
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 151726081
3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60541037
5-ethyl-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 129238942
N-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]benzamide
CID 53042299
N-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3,4,5-trimethoxybenzamide
CID 53078633
3-(difluoromethyl)-5-ethyl-1,2,4-oxadiazole
CID 89411819
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 75380493
1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345918
5-ethyl-3-(4-phenyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole
CID 67038628
5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-2-amine
CID 28782690
5-bromo-N-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]furan-2-carboxamide
CID 53078627
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole (CID 150060700) is 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole is CCc1nc(-c2cnc(SCCC(F)=C(F)F)s2)no1.
What is the InChIKey of 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is DNFTZXNJLPMZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS2/c1-2-8-16-10(17-18-8)7-5-15-11(20-7)19-4-3-6(12)9(13)14/h5H,2-4H2,1H3.
What are the key properties of 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 321.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 150060700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).