5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one

C18H25N3O2S — CID 135997543

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\C2CC3C=CC2C3)SC1CC(=O)N1CCCCCC1
InChIInChI=1S/C18H25N3O2S/c22-16(21-7-3-1-2-4-8-21)11-15-17(23)20-18(24-15)19-14-10-12-5-6-13(14)9-12/h5-6,12-15H,1-4,7-11H2,(H,19,20,23)
InChIKeyGPYGLHFADXPGTE-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.33
Rot. Bonds3

About 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one

5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one (PubChem CID 135997543) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one
PubChem CID135997543
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\C2CC3C=CC2C3)SC1CC(=O)N1CCCCCC1
InChIInChI=1S/C18H25N3O2S/c22-16(21-7-3-1-2-4-8-21)11-15-17(23)20-18(24-15)19-14-10-12-5-6-13(14)9-12/h5-6,12-15H,1-4,7-11H2,(H,19,20,23)
InChIKeyGPYGLHFADXPGTE-UHFFFAOYSA-N
XLogP2.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]imino]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-chlorophenyl)acetamide
CID 136766646
2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide
CID 135436634
5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135497059
2-cycloheptylimino-5-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidin-4-one
CID 135989626
2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide
CID 135435810
2-cycloheptylimino-5-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135989290
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 70737550
2-(2-bicyclo[2.2.1]hept-5-enylimino)-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136601977
(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95141265
2-[(2E)-2-(formylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 170012627
(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one (CID 135997543) is 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one is O=C1N/C(=N\C2CC3C=CC2C3)SC1CC(=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one?
The InChIKey is GPYGLHFADXPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-16(21-7-3-1-2-4-8-21)11-15-17(23)20-18(24-15)19-14-10-12-5-6-13(14)9-12/h5-6,12-15H,1-4,7-11H2,(H,19,20,23).
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one?
5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one has a molecular weight of 347.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135997543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).