(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one

C13H18F2N2OS — CID 135999762

IUPAC(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(F)(F)[C@]1(C)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C13H18F2N2OS/c1-12(13(2,14)15)10(18)17-11(19-12)16-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,16,17,18)/t7-,8+,9+,12-/m1/s1
InChIKeyGYKFIDMPVJMDJR-JDVQERKKSA-N
MW288.36 g/mol
LogP2.81
Rot. Bonds2

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

(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135999762) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID135999762
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(F)(F)[C@]1(C)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C13H18F2N2OS/c1-12(13(2,14)15)10(18)17-11(19-12)16-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,16,17,18)/t7-,8+,9+,12-/m1/s1
InChIKeyGYKFIDMPVJMDJR-JDVQERKKSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one (CID 135999762) is (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one is CC(F)(F)[C@]1(C)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.
What is the InChIKey of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is GYKFIDMPVJMDJR-JDVQERKKSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-12(13(2,14)15)10(18)17-11(19-12)16-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,16,17,18)/t7-,8+,9+,12-/m1/s1.
What are the key properties of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 288.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135999762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).