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

C13H18F2N2OS — CID 135989295

IUPAC2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(F)(F)C1(C)S/C(=N/[C@H]2CC3CCC2C3)NC1=O
InChIInChI=1S/C13H18F2N2OS/c1-12(13(2,14)15)10(18)17-11(19-12)16-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,16,17,18)/t7?,8?,9-,12?/m0/s1
InChIKeyGYKFIDMPVJMDJR-CYGRTENRSA-N
MW288.36 g/mol
LogP2.81
Rot. Bonds2

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

2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135989295) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID135989295
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(F)(F)C1(C)S/C(=N/[C@H]2CC3CCC2C3)NC1=O
InChIInChI=1S/C13H18F2N2OS/c1-12(13(2,14)15)10(18)17-11(19-12)16-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,16,17,18)/t7?,8?,9-,12?/m0/s1
InChIKeyGYKFIDMPVJMDJR-CYGRTENRSA-N
XLogP2.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one
CID 135989508
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one (CID 135989295) is 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one is CC(F)(F)C1(C)S/C(=N/[C@H]2CC3CCC2C3)NC1=O.
What is the InChIKey of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is GYKFIDMPVJMDJR-CYGRTENRSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-12(13(2,14)15)10(18)17-11(19-12)16-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,16,17,18)/t7?,8?,9-,12?/m0/s1.
What are the key properties of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one?
2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 288.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).