5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C18H16ClNO4S — CID 46911037

IUPAC5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)S1
InChIInChI=1S/C18H16ClNO4S/c19-13-3-1-2-12(9-13)15(21)10-24-14-6-4-11(5-7-14)8-16-17(22)20-18(23)25-16/h1-7,9,15-16,21H,8,10H2,(H,20,22,23)
InChIKeyNPYXLMBFTNFZJN-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.35
Rot. Bonds6

About 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46911037) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46911037
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)S1
InChIInChI=1S/C18H16ClNO4S/c19-13-3-1-2-12(9-13)15(21)10-24-14-6-4-11(5-7-14)8-16-17(22)20-18(23)25-16/h1-7,9,15-16,21H,8,10H2,(H,20,22,23)
InChIKeyNPYXLMBFTNFZJN-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(2R)-2-[3-[5-[[4-[(2R)-2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308088
4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 46911301
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 127027728
5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15383954
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
2-(3-chlorophenoxy)-1-(3-chlorophenyl)ethanol
CID 115766354

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46911037) is 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)S1.
What is the InChIKey of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NPYXLMBFTNFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c19-13-3-1-2-12(9-13)15(21)10-24-14-6-4-11(5-7-14)8-16-17(22)20-18(23)25-16/h1-7,9,15-16,21H,8,10H2,(H,20,22,23).
What are the key properties of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.85 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46911037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).