2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one

C18H18ClNO3S — CID 24755047

IUPAC2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2(C)c2cc(Cl)cc(CO)c2O)cc1
InChIInChI=1S/C18H18ClNO3S/c1-11-3-5-14(6-4-11)20-16(22)10-24-18(20,2)15-8-13(19)7-12(9-21)17(15)23/h3-8,21,23H,9-10H2,1-2H3
InChIKeyNUHTZRZXWZENHT-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.80
Rot. Bonds3

About 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one

2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 24755047) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID24755047
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2(C)c2cc(Cl)cc(CO)c2O)cc1
InChIInChI=1S/C18H18ClNO3S/c1-11-3-5-14(6-4-11)20-16(22)10-24-18(20,2)15-8-13(19)7-12(9-21)17(15)23/h3-8,21,23H,9-10H2,1-2H3
InChIKeyNUHTZRZXWZENHT-UHFFFAOYSA-N
XLogP3.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11189222
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11431992
4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11475908
4-Thiazolidinone, 3-(2-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-2-methyl-
CID 3042638
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(1,3-thiazolidin-3-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11156597
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11341921
4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11341947
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11421152
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11443703
4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 22138970
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 22138977
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 22138982

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 24755047) is 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CSC2(C)c2cc(Cl)cc(CO)c2O)cc1.
What is the InChIKey of 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is NUHTZRZXWZENHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11-3-5-14(6-4-11)20-16(22)10-24-18(20,2)15-8-13(19)7-12(9-21)17(15)23/h3-8,21,23H,9-10H2,1-2H3.
What are the key properties of 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 363.87 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 24755047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).