2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one

C18H29N3O2S — CID 135989482

IUPAC2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
SMILESCC1(CCCN2CCOCC2)S/C(=N/C2CC3CCC2C3)NC1=O
InChIInChI=1S/C18H29N3O2S/c1-18(5-2-6-21-7-9-23-10-8-21)16(22)20-17(24-18)19-15-12-13-3-4-14(15)11-13/h13-15H,2-12H2,1H3,(H,19,20,22)
InChIKeySIFUXXHOCFWTNC-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.27
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one

2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one (PubChem CID 135989482) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
PubChem CID135989482
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
SMILESCC1(CCCN2CCOCC2)S/C(=N/C2CC3CCC2C3)NC1=O
InChIInChI=1S/C18H29N3O2S/c1-18(5-2-6-21-7-9-23-10-8-21)16(22)20-17(24-18)19-15-12-13-3-4-14(15)11-13/h13-15H,2-12H2,1H3,(H,19,20,22)
InChIKeySIFUXXHOCFWTNC-UHFFFAOYSA-N
XLogP2.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one
CID 135989120
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
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-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
CID 136595644
(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
(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-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
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-[[(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
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
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-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one (CID 135989482) is 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one is CC1(CCCN2CCOCC2)S/C(=N/C2CC3CCC2C3)NC1=O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one?
The InChIKey is SIFUXXHOCFWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-18(5-2-6-21-7-9-23-10-8-21)16(22)20-17(24-18)19-15-12-13-3-4-14(15)11-13/h13-15H,2-12H2,1H3,(H,19,20,22).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one?
2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 351.52 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).