[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate

C15H19NO3S — CID 98853956

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate
SMILESO=C(O[C@@H]1C[C@H]2CC[C@H]1C2)c1cnc([C@H]2CCCO2)s1
InChIInChI=1S/C15H19NO3S/c17-15(19-12-7-9-3-4-10(12)6-9)13-8-16-14(20-13)11-2-1-5-18-11/h8-12H,1-7H2/t9-,10-,11+,12+/m0/s1
InChIKeyXCWZRLKVEVHFLY-NNYUYHANSA-N
MW293.39 g/mol
LogP3.34
Rot. Bonds3

About [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate

[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 98853956) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID98853956
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate
SMILESO=C(O[C@@H]1C[C@H]2CC[C@H]1C2)c1cnc([C@H]2CCCO2)s1
InChIInChI=1S/C15H19NO3S/c17-15(19-12-7-9-3-4-10(12)6-9)13-8-16-14(20-13)11-2-1-5-18-11/h8-12H,1-7H2/t9-,10-,11+,12+/m0/s1
InChIKeyXCWZRLKVEVHFLY-NNYUYHANSA-N
XLogP3.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate (CID 98853956) is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate is O=C(O[C@@H]1C[C@H]2CC[C@H]1C2)c1cnc([C@H]2CCCO2)s1.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is XCWZRLKVEVHFLY-NNYUYHANSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-15(19-12-7-9-3-4-10(12)6-9)13-8-16-14(20-13)11-2-1-5-18-11/h8-12H,1-7H2/t9-,10-,11+,12+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98853956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).