2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one

C21H28N2O3S2 — CID 135989847

IUPAC2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1S/C(=N\C23CCC(c4ccc(S(C)(=O)=O)cc4)(CC2)CC3)NC1=O
InChIInChI=1S/C21H28N2O3S2/c1-14(2)17-18(24)22-19(27-17)23-21-11-8-20(9-12-21,10-13-21)15-4-6-16(7-5-15)28(3,25)26/h4-7,14,17H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyICWKDMCNQSFMPU-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.68
Rot. Bonds4

About 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one

2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 135989847) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID135989847
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1S/C(=N\C23CCC(c4ccc(S(C)(=O)=O)cc4)(CC2)CC3)NC1=O
InChIInChI=1S/C21H28N2O3S2/c1-14(2)17-18(24)22-19(27-17)23-21-11-8-20(9-12-21,10-13-21)15-4-6-16(7-5-15)28(3,25)26/h4-7,14,17H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyICWKDMCNQSFMPU-UHFFFAOYSA-N
XLogP3.68
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.68
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

4-(4-methylsulfonylphenyl)bicyclo[2.2.2]octan-1-amine
CID 58930118
2-tert-butylimino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 137292366
5-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 137292365
2-[(2S)-3,3-dimethylbutan-2-yl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989472
(2Z,5S)-2-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135916192
2-(4-methoxyphenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 137292283
(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135986920
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989898
[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 146027617
2-(4-methylsulfonylphenyl)oxiran-2-ol
CID 139947405
1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile
CID 66748522
[3-(4-methylsulfonylphenyl)oxetan-3-yl]hydrazine
CID 116876306

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one (CID 135989847) is 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one is CC(C)C1S/C(=N\C23CCC(c4ccc(S(C)(=O)=O)cc4)(CC2)CC3)NC1=O.
What is the InChIKey of 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is ICWKDMCNQSFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-14(2)17-18(24)22-19(27-17)23-21-11-8-20(9-12-21,10-13-21)15-4-6-16(7-5-15)28(3,25)26/h4-7,14,17H,8-13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one?
2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 420.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylsulfonylphenyl)-1-bicyclo[2.2.2]octanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).