2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one

C13H18F2N2OS — CID 135989281

IUPAC2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1S/C(=N\[C@H]2C[C@H]3C[C@@H]2CC3(F)F)NC1=O
InChIInChI=1S/C13H18F2N2OS/c1-6(2)10-11(18)17-12(19-10)16-9-4-8-3-7(9)5-13(8,14)15/h6-10H,3-5H2,1-2H3,(H,16,17,18)/t7-,8-,9+,10?/m1/s1
InChIKeyRYHHQHRAADYATN-HNJRMYHASA-N
MW288.36 g/mol
LogP2.66
Rot. Bonds2

About 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one

2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 135989281) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID135989281
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1S/C(=N\[C@H]2C[C@H]3C[C@@H]2CC3(F)F)NC1=O
InChIInChI=1S/C13H18F2N2OS/c1-6(2)10-11(18)17-12(19-10)16-9-4-8-3-7(9)5-13(8,14)15/h6-10H,3-5H2,1-2H3,(H,16,17,18)/t7-,8-,9+,10?/m1/s1
InChIKeyRYHHQHRAADYATN-HNJRMYHASA-N
XLogP2.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one (CID 135989281) is 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one is CC(C)C1S/C(=N\[C@H]2C[C@H]3C[C@@H]2CC3(F)F)NC1=O.
What is the InChIKey of 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is RYHHQHRAADYATN-HNJRMYHASA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-6(2)10-11(18)17-12(19-10)16-9-4-8-3-7(9)5-13(8,14)15/h6-10H,3-5H2,1-2H3,(H,16,17,18)/t7-,8-,9+,10?/m1/s1.
What are the key properties of 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 288.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).