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

C14H20F2N2OS — CID 135989140

IUPAC(5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)[C@@]1(C)S/C(=N\[C@@H]2C[C@H]3C[C@@H]2CC3(F)F)NC1=O
InChIInChI=1S/C14H20F2N2OS/c1-7(2)13(3)11(19)18-12(20-13)17-10-5-9-4-8(10)6-14(9,15)16/h7-10H,4-6H2,1-3H3,(H,17,18,19)/t8-,9-,10-,13-/m1/s1
InChIKeyUALRGBIQMCFAQH-VWMGYNLJSA-N
MW302.39 g/mol
LogP3.05
Rot. Bonds2

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

(5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 135989140) has the molecular formula C14H20F2N2OS and a molecular weight of 302.39 g/mol. Its IUPAC name is (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID135989140
Molecular FormulaC14H20F2N2OS
Molecular Weight302.39 g/mol
Exact Mass302.13
IUPAC Name(5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)[C@@]1(C)S/C(=N\[C@@H]2C[C@H]3C[C@@H]2CC3(F)F)NC1=O
InChIInChI=1S/C14H20F2N2OS/c1-7(2)13(3)11(19)18-12(20-13)17-10-5-9-4-8(10)6-14(9,15)16/h7-10H,4-6H2,1-3H3,(H,17,18,19)/t8-,9-,10-,13-/m1/s1
InChIKeyUALRGBIQMCFAQH-VWMGYNLJSA-N
XLogP3.05
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one (CID 135989140) is (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one is CC(C)[C@@]1(C)S/C(=N\[C@@H]2C[C@H]3C[C@@H]2CC3(F)F)NC1=O.
What is the InChIKey of (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is UALRGBIQMCFAQH-VWMGYNLJSA-N. The full InChI is InChI=1S/C14H20F2N2OS/c1-7(2)13(3)11(19)18-12(20-13)17-10-5-9-4-8(10)6-14(9,15)16/h7-10H,4-6H2,1-3H3,(H,17,18,19)/t8-,9-,10-,13-/m1/s1.
What are the key properties of (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
(5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 302.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).