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

C14H19F3N2OS — CID 135989236

IUPAC(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESCC(C)[C@@]1(C(F)(F)F)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H19F3N2OS/c1-7(2)13(14(15,16)17)11(20)19-12(21-13)18-10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H,18,19,20)/t8-,9+,10+,13-/m1/s1
InChIKeyPVUKYCAPRGKWSQ-KEPMVKOISA-N
MW320.38 g/mol
LogP3.35
Rot. Bonds2

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

(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (PubChem CID 135989236) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
PubChem CID135989236
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESCC(C)[C@@]1(C(F)(F)F)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H19F3N2OS/c1-7(2)13(14(15,16)17)11(20)19-12(21-13)18-10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H,18,19,20)/t8-,9+,10+,13-/m1/s1
InChIKeyPVUKYCAPRGKWSQ-KEPMVKOISA-N
XLogP3.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.35
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-propan-2-yl-5-(trifluoromethyl)-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-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (CID 135989236) is (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is CC(C)[C@@]1(C(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-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The InChIKey is PVUKYCAPRGKWSQ-KEPMVKOISA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-7(2)13(14(15,16)17)11(20)19-12(21-13)18-10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H,18,19,20)/t8-,9+,10+,13-/m1/s1.
What are the key properties of (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one has a molecular weight of 320.38 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 (5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).