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

C13H15F5N2OS — CID 135989047

IUPAC(5S)-2-[[(1R,2S,4R)-5,5-difluoro-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]3C[C@@H]2CC3(F)F)NC1=O
InChIInChI=1S/C13H15F5N2OS/c1-11(5-13(16,17)18)9(21)20-10(22-11)19-8-3-7-2-6(8)4-12(7,14)15/h6-8H,2-5H2,1H3,(H,19,20,21)/t6-,7-,8+,11+/m1/s1
InChIKeyKUOWOMNHDSAJAQ-LEQIOUOKSA-N
MW342.33 g/mol
LogP3.35
Rot. Bonds2

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

(5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 135989047) has the molecular formula C13H15F5N2OS and a molecular weight of 342.33 g/mol. Its IUPAC name is (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID135989047
Molecular FormulaC13H15F5N2OS
Molecular Weight342.33 g/mol
Exact Mass342.08
IUPAC Name(5S)-2-[[(1R,2S,4R)-5,5-difluoro-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]3C[C@@H]2CC3(F)F)NC1=O
InChIInChI=1S/C13H15F5N2OS/c1-11(5-13(16,17)18)9(21)20-10(22-11)19-8-3-7-2-6(8)4-12(7,14)15/h6-8H,2-5H2,1H3,(H,19,20,21)/t6-,7-,8+,11+/m1/s1
InChIKeyKUOWOMNHDSAJAQ-LEQIOUOKSA-N
XLogP3.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-2-[[(1R,2S,4R)-5,5-difluoro-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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Related Compounds

Amg-221
CID 135565424
5-Ethyl-5-methyl-2-(7-norbornylamino)-1,3-thiazol-4(5H)-one
CID 135783327
2-{Bicyclo[2.2.1]heptan-7-ylamino}-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783328
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 135989047) is (5S)-2-[[(1R,2S,4R)-5,5-difluoro-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 (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[[(1R,2S,4R)-5,5-difluoro-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]3C[C@@H]2CC3(F)F)NC1=O.
What is the InChIKey of (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is KUOWOMNHDSAJAQ-LEQIOUOKSA-N. The full InChI is InChI=1S/C13H15F5N2OS/c1-11(5-13(16,17)18)9(21)20-10(22-11)19-8-3-7-2-6(8)4-12(7,14)15/h6-8H,2-5H2,1H3,(H,19,20,21)/t6-,7-,8+,11+/m1/s1.
What are the key properties of (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
(5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 342.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).