5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

C18H23N3O2S — CID 135497059

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccccc1/N=C1/NC(=O)C(CC(=O)N2CCCCCC2)S1
InChIInChI=1S/C18H23N3O2S/c1-13-8-4-5-9-14(13)19-18-20-17(23)15(24-18)12-16(22)21-10-6-2-3-7-11-21/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,19,20,23)
InChIKeyIVKJPLYWWVXHDW-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.01
Rot. Bonds3

About 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135497059) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135497059
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccccc1/N=C1/NC(=O)C(CC(=O)N2CCCCCC2)S1
InChIInChI=1S/C18H23N3O2S/c1-13-8-4-5-9-14(13)19-18-20-17(23)15(24-18)12-16(22)21-10-6-2-3-7-11-21/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,19,20,23)
InChIKeyIVKJPLYWWVXHDW-UHFFFAOYSA-N
XLogP3.01
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091
5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one
CID 135997543
N-(3-methylphenyl)-2-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135495346
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088
(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95141265
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
2-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135537406
2-cycloheptylimino-5-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidin-4-one
CID 135989626
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692169
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692170
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135521245

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135497059) is 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccccc1/N=C1/NC(=O)C(CC(=O)N2CCCCCC2)S1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IVKJPLYWWVXHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-8-4-5-9-14(13)19-18-20-17(23)15(24-18)12-16(22)21-10-6-2-3-7-11-21/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,19,20,23).
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 345.47 g/mol, XLogP of 3.01, 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-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135497059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).