3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

C16H18N2O3S — CID 121155129

IUPAC3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(CCC(=O)N2CC(N3C(=O)CSC3=O)C2)c1
InChIInChI=1S/C16H18N2O3S/c1-11-3-2-4-12(7-11)5-6-14(19)17-8-13(9-17)18-15(20)10-22-16(18)21/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyBDFDPMCQKRNELU-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.83
Rot. Bonds4

About 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155129) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155129
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(CCC(=O)N2CC(N3C(=O)CSC3=O)C2)c1
InChIInChI=1S/C16H18N2O3S/c1-11-3-2-4-12(7-11)5-6-14(19)17-8-13(9-17)18-15(20)10-22-16(18)21/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyBDFDPMCQKRNELU-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(3-methylphenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155042
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
3-[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156580
4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 86265707
3-[1-[2-(2-chlorophenyl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155047
1-(3,4-dimethylpiperazin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 110707634
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
CID 102680396
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121155111
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155174

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155129) is 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is Cc1cccc(CCC(=O)N2CC(N3C(=O)CSC3=O)C2)c1.
What is the InChIKey of 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BDFDPMCQKRNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-3-2-4-12(7-11)5-6-14(19)17-8-13(9-17)18-15(20)10-22-16(18)21/h2-4,7,13H,5-6,8-10H2,1H3.
What are the key properties of 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 318.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).