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

C11H14F2N2OS — CID 135989223

IUPAC(5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H]1S/C(=N\C2CC3CC2CC3(F)F)NC1=O
InChIInChI=1S/C11H14F2N2OS/c1-5-9(16)15-10(17-5)14-8-3-7-2-6(8)4-11(7,12)13/h5-8H,2-4H2,1H3,(H,14,15,16)/t5-,6?,7?,8?/m1/s1
InChIKeySSAGRPOIMCSITK-NIYQRSRNSA-N
MW260.31 g/mol
LogP2.03
Rot. Bonds1

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

(5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135989223) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
PubChem CID135989223
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H]1S/C(=N\C2CC3CC2CC3(F)F)NC1=O
InChIInChI=1S/C11H14F2N2OS/c1-5-9(16)15-10(17-5)14-8-3-7-2-6(8)4-11(7,12)13/h5-8H,2-4H2,1H3,(H,14,15,16)/t5-,6?,7?,8?/m1/s1
InChIKeySSAGRPOIMCSITK-NIYQRSRNSA-N
XLogP2.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.03
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 (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one (CID 135989223) is (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one is C[C@H]1S/C(=N\C2CC3CC2CC3(F)F)NC1=O.
What is the InChIKey of (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is SSAGRPOIMCSITK-NIYQRSRNSA-N. The full InChI is InChI=1S/C11H14F2N2OS/c1-5-9(16)15-10(17-5)14-8-3-7-2-6(8)4-11(7,12)13/h5-8H,2-4H2,1H3,(H,14,15,16)/t5-,6?,7?,8?/m1/s1.
What are the key properties of (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
(5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 260.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).