2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one

C14H22N2OS — CID 135989484

IUPAC2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H22N2OS/c1-14(2,3)11-12(17)16-13(18-11)15-10-7-8-4-5-9(10)6-8/h8-11H,4-7H2,1-3H3,(H,15,16,17)/t8-,9+,10+,11?/m1/s1
InChIKeyYDWVDWFGNWTUMF-LCVSCUNMSA-N
MW266.41 g/mol
LogP2.81
Rot. Bonds1

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one (PubChem CID 135989484) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one
PubChem CID135989484
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H22N2OS/c1-14(2,3)11-12(17)16-13(18-11)15-10-7-8-4-5-9(10)6-8/h8-11H,4-7H2,1-3H3,(H,15,16,17)/t8-,9+,10+,11?/m1/s1
InChIKeyYDWVDWFGNWTUMF-LCVSCUNMSA-N
XLogP2.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl-1,3-thiazolidin-4-one with MolForge

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Related Compounds

2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503261
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135999762
ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate
CID 143468153
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
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
CID 136595644
(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 158700064
2-(3-tricyclo[3.3.0.02,8]octanylimino)-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 162603197
2-(2-bicyclo[2.2.1]heptanylimino)-5,5-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazolidin-4-one
CID 135989681
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136503128
2-(2-bicyclo[2.2.1]heptanylimino)-5-propan-2-yl-1,3-oxazolidin-4-one
CID 135989466
tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate
CID 135989337

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one (CID 135989484) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one is CC(C)(C)C1S/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-tert-butyl-1,3-thiazolidin-4-one?
The InChIKey is YDWVDWFGNWTUMF-LCVSCUNMSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2,3)11-12(17)16-13(18-11)15-10-7-8-4-5-9(10)6-8/h8-11H,4-7H2,1-3H3,(H,15,16,17)/t8-,9+,10+,11?/m1/s1.
What are the key properties of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one?
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one has a molecular weight of 266.41 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).