5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole

C12H10F3N3O2S2 — CID 155226765

IUPAC5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
SMILESO=S(CCC(F)=C(F)F)c1ncc(-c2noc(C3CC3)n2)s1
InChIInChI=1S/C12H10F3N3O2S2/c13-7(9(14)15)3-4-22(19)12-16-5-8(21-12)10-17-11(20-18-10)6-1-2-6/h5-6H,1-4H2
InChIKeyCUELZCPHRPPHLG-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.65
Rot. Bonds6

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

5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole (PubChem CID 155226765) has the molecular formula C12H10F3N3O2S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
PubChem CID155226765
Molecular FormulaC12H10F3N3O2S2
Molecular Weight349.36 g/mol
Exact Mass349.02
IUPAC Name5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
SMILESO=S(CCC(F)=C(F)F)c1ncc(-c2noc(C3CC3)n2)s1
InChIInChI=1S/C12H10F3N3O2S2/c13-7(9(14)15)3-4-22(19)12-16-5-8(21-12)10-17-11(20-18-10)6-1-2-6/h5-6H,1-4H2
InChIKeyCUELZCPHRPPHLG-UHFFFAOYSA-N
XLogP3.65
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
CID 150060700
3-(2-methyl-1,3-thiazol-5-yl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 68926446
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophene-2-carbaldehyde
CID 165487009
5-[(3S)-1-methylpiperidin-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole
CID 143331174
5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)thiophene-3-sulfonamide
CID 53056993
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 67251435
2-(2-fluorophenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 52952084
4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
CID 150887250
3-(4-bromo-5-methylthiophen-2-yl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165486283
4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 52952732
N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3,4,5-trimethoxybenzamide
CID 53078649

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole (CID 155226765) is 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole is O=S(CCC(F)=C(F)F)c1ncc(-c2noc(C3CC3)n2)s1.
What is the InChIKey of 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is CUELZCPHRPPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S2/c13-7(9(14)15)3-4-22(19)12-16-5-8(21-12)10-17-11(20-18-10)6-1-2-6/h5-6H,1-4H2.
What are the key properties of 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 349.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 155226765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).