3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione

C12H12N2O3S2 — CID 121155018

IUPAC3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(Cc1cccs1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C12H12N2O3S2/c15-10(4-9-2-1-3-18-9)13-5-8(6-13)14-11(16)7-19-12(14)17/h1-3,8H,4-7H2
InChIKeyPELZSNMTQZAXSN-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.20
Rot. Bonds3

About 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155018) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155018
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(Cc1cccs1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C12H12N2O3S2/c15-10(4-9-2-1-3-18-9)13-5-8(6-13)14-11(16)7-19-12(14)17/h1-3,8H,4-7H2
InChIKeyPELZSNMTQZAXSN-UHFFFAOYSA-N
XLogP1.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.20
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-methoxyphenyl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155037
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120660237
3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155129
3-[1-[2-(4-fluorophenoxy)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155045
1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone
CID 156604231
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139857
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-thiophen-2-ylethanone
CID 102934064
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155018) is 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C(Cc1cccs1)N1CC(N2C(=O)CSC2=O)C1.
What is the InChIKey of 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PELZSNMTQZAXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10(4-9-2-1-3-18-9)13-5-8(6-13)14-11(16)7-19-12(14)17/h1-3,8H,4-7H2.
What are the key properties of 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 296.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).