3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one

C18H19NO2S — CID 3042628

IUPAC3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc(O)c(C2(C)SCC(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C18H19NO2S/c1-13-8-9-16(20)15(10-13)18(2)19(17(21)12-22-18)11-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3
InChIKeyQZHCVVSINFYMLU-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.65
Rot. Bonds3

About 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one

3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one (PubChem CID 3042628) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
PubChem CID3042628
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc(O)c(C2(C)SCC(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C18H19NO2S/c1-13-8-9-16(20)15(10-13)18(2)19(17(21)12-22-18)11-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3
InChIKeyQZHCVVSINFYMLU-UHFFFAOYSA-N
XLogP3.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one (CID 3042628) is 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one is Cc1ccc(O)c(C2(C)SCC(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
The InChIKey is QZHCVVSINFYMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13-8-9-16(20)15(10-13)18(2)19(17(21)12-22-18)11-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one has a molecular weight of 313.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3042628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).