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

C18H20N2O8S2 — CID 41299797

IUPAC3-[(2S)-3-[4-[(2S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H20N2O8S2/c21-11(5-19-15(23)9-29-17(19)25)7-27-13-1-2-14(4-3-13)28-8-12(22)6-20-16(24)10-30-18(20)26/h1-4,11-12,21-22H,5-10H2/t11-,12-/m0/s1
InChIKeySGQMLQSAXCUZLC-RYUDHWBXSA-N
MW456.50 g/mol
LogP0.56
Rot. Bonds10

About 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

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 (PubChem CID 41299797) has the molecular formula C18H20N2O8S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2S)-3-[4-[(2S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
PubChem CID41299797
Molecular FormulaC18H20N2O8S2
Molecular Weight456.50 g/mol
Exact Mass456.07
IUPAC Name3-[(2S)-3-[4-[(2S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H20N2O8S2/c21-11(5-19-15(23)9-29-17(19)25)7-27-13-1-2-14(4-3-13)28-8-12(22)6-20-16(24)10-30-18(20)26/h1-4,11-12,21-22H,5-10H2/t11-,12-/m0/s1
InChIKeySGQMLQSAXCUZLC-RYUDHWBXSA-N
XLogP0.56
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,3-thiazolidine-2,4-dione
CID 2309613
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione
CID 42947874
1-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 132585786
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124744093
1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione
CID 1109836
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
3-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 18086921
3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CSC(=O)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is SGQMLQSAXCUZLC-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20N2O8S2/c21-11(5-19-15(23)9-29-17(19)25)7-27-13-1-2-14(4-3-13)28-8-12(22)6-20-16(24)10-30-18(20)26/h1-4,11-12,21-22H,5-10H2/t11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.50 g/mol, XLogP of 0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41299797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).