2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one

C14H21NOS — CID 58048064

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one
SMILESCCC1(C)SC(CC2CC3CCC2C3)=NC1=O
InChIInChI=1S/C14H21NOS/c1-3-14(2)13(16)15-12(17-14)8-11-7-9-4-5-10(11)6-9/h9-11H,3-8H2,1-2H3
InChIKeyVHFQCJZBCPLVTD-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.65
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one (PubChem CID 58048064) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one
PubChem CID58048064
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one
SMILESCCC1(C)SC(CC2CC3CCC2C3)=NC1=O
InChIInChI=1S/C14H21NOS/c1-3-14(2)13(16)15-12(17-14)8-11-7-9-4-5-10(11)6-9/h9-11H,3-8H2,1-2H3
InChIKeyVHFQCJZBCPLVTD-UHFFFAOYSA-N
XLogP3.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
(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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione
CID 58048265
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
3-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzamide
CID 58048309
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048178
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
CID 58048021
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-[[(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]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione
CID 58048327
tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate
CID 58048367

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one (CID 58048064) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one is CCC1(C)SC(CC2CC3CCC2C3)=NC1=O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one?
The InChIKey is VHFQCJZBCPLVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-14(2)13(16)15-12(17-14)8-11-7-9-4-5-10(11)6-9/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one?
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one has a molecular weight of 251.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one is sourced from PubChem (CID 58048064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).