3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C12H13NO3S — CID 3240837

IUPAC3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C12H13NO3S/c1-9-2-4-10(5-3-9)16-7-6-13-11(14)8-17-12(13)15/h2-5H,6-8H2,1H3
InChIKeyNTNBDDQGXOFBFA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.07
Rot. Bonds4

About 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3240837) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID3240837
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C12H13NO3S/c1-9-2-4-10(5-3-9)16-7-6-13-11(14)8-17-12(13)15/h2-5H,6-8H2,1H3
InChIKeyNTNBDDQGXOFBFA-UHFFFAOYSA-N
XLogP2.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.07
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-[[4-(2-aminooxyethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 22370230
3-[3-(3-aminophenoxy)propyl]-1,3-thiazolidine-2,4-dione
CID 43365706
3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979131
3-[(2S)-3-[4-[(2S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
CID 41299797
3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22370246
5,5-diethyl-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 7181009
(2Z)-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707010
4',7'-dimethyl-1'-[2-(4-methylphenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177969
1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108885364
3-(3-chloropropyl)-1,3-thiazolidine-2,4-dione
CID 16790896
(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-3-(2-phenoxyethyl)-1,3-thiazolidin-4-one
CID 7707011
(5R)-5-methyl-3-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9120435

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 3240837) is 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCN2C(=O)CSC2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NTNBDDQGXOFBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-2-4-10(5-3-9)16-7-6-13-11(14)8-17-12(13)15/h2-5H,6-8H2,1H3.
What are the key properties of 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 251.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3240837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).