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

C13H17F3N2OS — CID 135989350

IUPAC(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESC[C@]1(CC(F)(F)F)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C13H17F3N2OS/c1-12(6-13(14,15)16)10(19)18-11(20-12)17-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3,(H,17,18,19)/t7-,8+,9+,12-/m1/s1
InChIKeyDWMZBMYRLFPACC-JDVQERKKSA-N
MW306.35 g/mol
LogP3.11
Rot. Bonds2

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

(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 135989350) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID135989350
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESC[C@]1(CC(F)(F)F)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C13H17F3N2OS/c1-12(6-13(14,15)16)10(19)18-11(20-12)17-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3,(H,17,18,19)/t7-,8+,9+,12-/m1/s1
InChIKeyDWMZBMYRLFPACC-JDVQERKKSA-N
XLogP3.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.11
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-methyl-5-(2,2,2-trifluoroethyl)-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-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 135989350) is (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is C[C@]1(CC(F)(F)F)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-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is DWMZBMYRLFPACC-JDVQERKKSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-12(6-13(14,15)16)10(19)18-11(20-12)17-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3,(H,17,18,19)/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-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 306.35 g/mol, XLogP of 3.11, 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-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).