2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one

C12H14F3NOS — CID 58048021

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1C(F)(F)F
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)10-11(17)16-9(18-10)5-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2/t6-,7+,8-,10?/m1/s1
InChIKeyCUKVUHQAMPEZJI-ULFAAJNHSA-N
MW277.31 g/mol
LogP3.42
Rot. Bonds2

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one (PubChem CID 58048021) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
PubChem CID58048021
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1C(F)(F)F
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)10-11(17)16-9(18-10)5-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2/t6-,7+,8-,10?/m1/s1
InChIKeyCUKVUHQAMPEZJI-ULFAAJNHSA-N
XLogP3.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one
CID 58048164
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one
CID 58048320
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one
CID 58048064
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
(5R)-2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one
CID 58048203
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one
CID 157383641
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048178
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole
CID 63383389
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione
CID 58048327

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one (CID 58048021) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one is O=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1C(F)(F)F.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one?
The InChIKey is CUKVUHQAMPEZJI-ULFAAJNHSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)10-11(17)16-9(18-10)5-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2/t6-,7+,8-,10?/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one has a molecular weight of 277.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one is sourced from PubChem (CID 58048021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).