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

C17H26N2O2S — CID 135989120

IUPAC2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC2CCOCC2)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C17H26N2O2S/c1-17(10-11-4-6-21-7-5-11)15(20)19-16(22-17)18-14-9-12-2-3-13(14)8-12/h11-14H,2-10H2,1H3,(H,18,19,20)/t12-,13+,14+,17?/m1/s1
InChIKeyQSDFLOWHPNTKRK-MDVAVASXSA-N
MW322.47 g/mol
LogP2.97
Rot. Bonds3

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 135989120) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID135989120
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC2CCOCC2)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C17H26N2O2S/c1-17(10-11-4-6-21-7-5-11)15(20)19-16(22-17)18-14-9-12-2-3-13(14)8-12/h11-14H,2-10H2,1H3,(H,18,19,20)/t12-,13+,14+,17?/m1/s1
InChIKeyQSDFLOWHPNTKRK-MDVAVASXSA-N
XLogP2.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
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-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 135989755
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
CID 135989710
2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
CID 135989482
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
2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
CID 143147198
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
(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
(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
(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
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
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
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one
CID 143467983

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one (CID 135989120) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one is CC1(CC2CCOCC2)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-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is QSDFLOWHPNTKRK-MDVAVASXSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(10-11-4-6-21-7-5-11)15(20)19-16(22-17)18-14-9-12-2-3-13(14)8-12/h11-14H,2-10H2,1H3,(H,18,19,20)/t12-,13+,14+,17?/m1/s1.
What are the key properties of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one?
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 322.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 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-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).