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

C11H14F2N2OS — CID 135989315

IUPAC2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
SMILESCC1S/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)
InChIKeySSAGRPOIMCSITK-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.03
Rot. Bonds1

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

2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135989315) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
PubChem CID135989315
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
SMILESCC1S/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)
InChIKeySSAGRPOIMCSITK-UHFFFAOYSA-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'}

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

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Related Compounds

Amg-221
CID 135565424
(5S)-2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890088
(R,S)-2-((+/-)-exo-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890089
(S)-2-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890090
(R)-2-((1S,2S,4R)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890091
(R)-2-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890092
2-(bicyclo[2.2.1]hept-2-ylamino)-5-isopropyl-1,3-thiazol-4(5H)-one
CID 135989846
(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890076
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890077
(5R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890078
(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136961875
(5S)-2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135956978

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one (CID 135989315) is 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one is CC1S/C(=N\C2CC3CC2CC3(F)F)NC1=O.
What is the InChIKey of 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is SSAGRPOIMCSITK-UHFFFAOYSA-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).
What are the key properties of 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one?
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 2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).