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

C17H24ClNO2S — CID 10664972

IUPAC2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one
SMILESCc1cc(C2SCC(=O)N2CCCCl)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24ClNO2S/c1-11-8-12(9-13(15(11)21)17(2,3)4)16-19(7-5-6-18)14(20)10-22-16/h8-9,16,21H,5-7,10H2,1-4H3
InChIKeyMLBDPEMGFKBXJT-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.20
Rot. Bonds4

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

2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one (PubChem CID 10664972) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one
PubChem CID10664972
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one
SMILESCc1cc(C2SCC(=O)N2CCCCl)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24ClNO2S/c1-11-8-12(9-13(15(11)21)17(2,3)4)16-19(7-5-6-18)14(20)10-22-16/h8-9,16,21H,5-7,10H2,1-4H3
InChIKeyMLBDPEMGFKBXJT-UHFFFAOYSA-N
XLogP4.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-hydroxypropyl)-1,3-thiazolidin-4-one
CID 10496167
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 4018828
3-(3-chloropropyl)-2-(3,5-diethyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 10663999
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide
CID 19600894
3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 19600869
3-(5-hydroxy-4,4-dimethylpentyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3724582
2-(4,5-dimethylfuran-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)-1,3-thiazolidin-4-one
CID 3284160
3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 10076415
3-(5-hydroxy-4,4-dimethylpentyl)-2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 3771055
ethyl 3-[2-(3,5-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3290194
2-(3,5-dimethoxyphenyl)-3-(3-hydroxy-2,2-dimethylpropyl)-1,3-thiazolidin-4-one
CID 3358569
2-(3,4-dichlorophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
CID 2861654

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one (CID 10664972) is 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one is Cc1cc(C2SCC(=O)N2CCCCl)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one?
The InChIKey is MLBDPEMGFKBXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-11-8-12(9-13(15(11)21)17(2,3)4)16-19(7-5-6-18)14(20)10-22-16/h8-9,16,21H,5-7,10H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one?
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one has a molecular weight of 341.90 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 10664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).