3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

C15H16N2O4S — CID 121155042

IUPAC3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(OCC(=O)N2CC(N3C(=O)CSC3=O)C2)c1
InChIInChI=1S/C15H16N2O4S/c1-10-3-2-4-12(5-10)21-8-13(18)16-6-11(7-16)17-14(19)9-22-15(17)20/h2-5,11H,6-9H2,1H3
InChIKeyRRUKRVSRWQVPJI-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.28
Rot. Bonds4

About 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155042) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155042
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(OCC(=O)N2CC(N3C(=O)CSC3=O)C2)c1
InChIInChI=1S/C15H16N2O4S/c1-10-3-2-4-12(5-10)21-8-13(18)16-6-11(7-16)17-14(19)9-22-15(17)20/h2-5,11H,6-9H2,1H3
InChIKeyRRUKRVSRWQVPJI-UHFFFAOYSA-N
XLogP1.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(4-fluorophenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155045
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120978568
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 5224731
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155042) is 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is Cc1cccc(OCC(=O)N2CC(N3C(=O)CSC3=O)C2)c1.
What is the InChIKey of 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RRUKRVSRWQVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10-3-2-4-12(5-10)21-8-13(18)16-6-11(7-16)17-14(19)9-22-15(17)20/h2-5,11H,6-9H2,1H3.
What are the key properties of 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 320.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).