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

C14H19F3N2O2S — CID 135989355

IUPAC2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
SMILESCC1(C(C)(O)C(F)(F)F)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H19F3N2O2S/c1-12(13(2,21)14(15,16)17)10(20)19-11(22-12)18-9-6-7-3-4-8(9)5-7/h7-9,21H,3-6H2,1-2H3,(H,18,19,20)/t7-,8+,9+,12?,13?/m1/s1
InChIKeyQFMUCEVGSZEFIN-GDRHZDGNSA-N
MW336.38 g/mol
LogP2.47
Rot. Bonds2

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one (PubChem CID 135989355) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
PubChem CID135989355
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
SMILESCC1(C(C)(O)C(F)(F)F)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H19F3N2O2S/c1-12(13(2,21)14(15,16)17)10(20)19-11(22-12)18-9-6-7-3-4-8(9)5-7/h7-9,21H,3-6H2,1-2H3,(H,18,19,20)/t7-,8+,9+,12?,13?/m1/s1
InChIKeyQFMUCEVGSZEFIN-GDRHZDGNSA-N
XLogP2.47
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one (CID 135989355) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one is CC1(C(C)(O)C(F)(F)F)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.
What is the InChIKey of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is QFMUCEVGSZEFIN-GDRHZDGNSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-12(13(2,21)14(15,16)17)10(20)19-11(22-12)18-9-6-7-3-4-8(9)5-7/h7-9,21H,3-6H2,1-2H3,(H,18,19,20)/t7-,8+,9+,12?,13?/m1/s1.
What are the key properties of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 336.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).