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

C15H21NO2S — CID 3042629

IUPAC3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CSC1(C)c1cc(C)ccc1O
InChIInChI=1S/C15H21NO2S/c1-4-5-8-16-14(18)10-19-15(16,3)12-9-11(2)6-7-13(12)17/h6-7,9,17H,4-5,8,10H2,1-3H3
InChIKeyBXNFZAXFNDJXDL-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.25
Rot. Bonds4

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

3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one (PubChem CID 3042629) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
PubChem CID3042629
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CSC1(C)c1cc(C)ccc1O
InChIInChI=1S/C15H21NO2S/c1-4-5-8-16-14(18)10-19-15(16,3)12-9-11(2)6-7-13(12)17/h6-7,9,17H,4-5,8,10H2,1-3H3
InChIKeyBXNFZAXFNDJXDL-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.25
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-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one (CID 3042629) is 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one is CCCCN1C(=O)CSC1(C)c1cc(C)ccc1O.
What is the InChIKey of 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
The InChIKey is BXNFZAXFNDJXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-4-5-8-16-14(18)10-19-15(16,3)12-9-11(2)6-7-13(12)17/h6-7,9,17H,4-5,8,10H2,1-3H3.
What are the key properties of 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one?
3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one has a molecular weight of 279.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).