methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate

C20H23NO3S — CID 58048464

IUPACmethyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)SC(CC3CC4CCC3C4)=NC2=O)cc1
InChIInChI=1S/C20H23NO3S/c1-20(16-7-5-13(6-8-16)18(22)24-2)19(23)21-17(25-20)11-15-10-12-3-4-14(15)9-12/h5-8,12,14-15H,3-4,9-11H2,1-2H3
InChIKeyWAFWOHOOYCUECC-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.19
Rot. Bonds4

About methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate

methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate (PubChem CID 58048464) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
PubChem CID58048464
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)SC(CC3CC4CCC3C4)=NC2=O)cc1
InChIInChI=1S/C20H23NO3S/c1-20(16-7-5-13(6-8-16)18(22)24-2)19(23)21-17(25-20)11-15-10-12-3-4-14(15)9-12/h5-8,12,14-15H,3-4,9-11H2,1-2H3
InChIKeyWAFWOHOOYCUECC-UHFFFAOYSA-N
XLogP4.19
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate with MolForge

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Related Compounds

3-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzamide
CID 58048309
(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-ethyl-5-methyl-1,3-thiazol-4-one
CID 58048064
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
methyl 4-[[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7729214
methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 50935633
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048178
dimethyl 5-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxybenzene-1,3-dicarboxylate
CID 7859466
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
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 methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate (CID 58048464) is methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate is COC(=O)c1ccc(C2(C)SC(CC3CC4CCC3C4)=NC2=O)cc1.
What is the InChIKey of methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate?
The InChIKey is WAFWOHOOYCUECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-20(16-7-5-13(6-8-16)18(22)24-2)19(23)21-17(25-20)11-15-10-12-3-4-14(15)9-12/h5-8,12,14-15H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate?
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate has a molecular weight of 357.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate is sourced from PubChem (CID 58048464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).