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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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).