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

C15H21NO2S — CID 58048320

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1[C@H]1CCOC1
InChIInChI=1S/C15H21NO2S/c17-15-14(11-3-4-18-8-11)19-13(16-15)7-12-6-9-1-2-10(12)5-9/h9-12,14H,1-8H2/t9-,10+,11+,12-,14?/m1/s1
InChIKeyGDIINDHBUYBDMU-BGVMXTJQSA-N
MW279.40 g/mol
LogP2.89
Rot. Bonds3

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

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one (PubChem CID 58048320) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one
PubChem CID58048320
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1[C@H]1CCOC1
InChIInChI=1S/C15H21NO2S/c17-15-14(11-3-4-18-8-11)19-13(16-15)7-12-6-9-1-2-10(12)5-9/h9-12,14H,1-8H2/t9-,10+,11+,12-,14?/m1/s1
InChIKeyGDIINDHBUYBDMU-BGVMXTJQSA-N
XLogP2.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(trifluoromethyl)-1,3-thiazol-4-one
CID 58048021
(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
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
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-bromo-1,3,4-thiadiazole
CID 63383389
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
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
5-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-1,2,4-oxadiazole
CID 112572311

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one (CID 58048320) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one is O=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1[C@H]1CCOC1.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one?
The InChIKey is GDIINDHBUYBDMU-BGVMXTJQSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-15-14(11-3-4-18-8-11)19-13(16-15)7-12-6-9-1-2-10(12)5-9/h9-12,14H,1-8H2/t9-,10+,11+,12-,14?/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one has a molecular weight of 279.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58048320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).