3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one

C13H21NO2S — CID 103344022

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-9(16)10(5-6-15)7-12-14-11(8-17-12)13(2,3)4/h8,10,15H,5-7H2,1-4H3
InChIKeyWUABGNXWMDJNTL-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.57
Rot. Bonds5

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one (PubChem CID 103344022) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one
PubChem CID103344022
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-9(16)10(5-6-15)7-12-14-11(8-17-12)13(2,3)4/h8,10,15H,5-7H2,1-4H3
InChIKeyWUABGNXWMDJNTL-UHFFFAOYSA-N
XLogP2.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
5-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79817319
1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103454424
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
CID 79816963
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylbutan-1-ol
CID 79817868
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylbutanamide
CID 120503773
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-ethylphenyl)ethanol
CID 79820321
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
CID 103453966

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one (CID 103344022) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one is CC(=O)C(CCO)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one?
The InChIKey is WUABGNXWMDJNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(16)10(5-6-15)7-12-14-11(8-17-12)13(2,3)4/h8,10,15H,5-7H2,1-4H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one has a molecular weight of 255.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103344022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).