3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C21H26N4O3S — CID 24818388

IUPAC3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCCC1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H26N4O3S/c1-3-16-13-29-20(22-15-8-6-14(2)7-9-15)25(16)17(26)12-24-18(27)21(23-19(24)28)10-4-5-11-21/h6-9,16H,3-5,10-13H2,1-2H3,(H,23,28)/b22-20-
InChIKeyOLXFRYCORSVBQP-XDOYNYLZSA-N
MW414.53 g/mol
LogP3.20
Rot. Bonds4

About 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 24818388) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID24818388
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCCC1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H26N4O3S/c1-3-16-13-29-20(22-15-8-6-14(2)7-9-15)25(16)17(26)12-24-18(27)21(23-19(24)28)10-4-5-11-21/h6-9,16H,3-5,10-13H2,1-2H3,(H,23,28)/b22-20-
InChIKeyOLXFRYCORSVBQP-XDOYNYLZSA-N
XLogP3.20
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55433677
3-[2-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 55335539
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-methylphenyl)acetamide
CID 2701811
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-methylphenyl)acetamide
CID 2377118
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 112774081
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4810094
3-(2-oxopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610156
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609704
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 4790412
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4212120
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone
CID 2529917
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 9401594

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 24818388) is 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is CCC1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is OLXFRYCORSVBQP-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-16-13-29-20(22-15-8-6-14(2)7-9-15)25(16)17(26)12-24-18(27)21(23-19(24)28)10-4-5-11-21/h6-9,16H,3-5,10-13H2,1-2H3,(H,23,28)/b22-20-.
What are the key properties of 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 414.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 24818388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).