1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone

C17H21NO2S — CID 115687868

IUPAC1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2nc(C(C)(C)C)cs2)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-11-8-13(12(2)19)6-7-14(11)20-9-16-18-15(10-21-16)17(3,4)5/h6-8,10H,9H2,1-5H3
InChIKeyLELXDAKPAXGEFQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.53
Rot. Bonds4

About 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone

1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone (PubChem CID 115687868) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone
PubChem CID115687868
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2nc(C(C)(C)C)cs2)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-11-8-13(12(2)19)6-7-14(11)20-9-16-18-15(10-21-16)17(3,4)5/h6-8,10H,9H2,1-5H3
InChIKeyLELXDAKPAXGEFQ-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 106956080
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
1-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82302284
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
CID 81476230
2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole
CID 107699041
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]methanol
CID 115956158
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 115787104
methyl 3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoate
CID 19611405
[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
CID 39099853
2-[(2,4-dimethylphenoxy)methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46003298
1-[3-fluoro-4-(1,3-thiazol-2-ylmethoxy)phenyl]ethanone
CID 112703041
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone (CID 115687868) is 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone is CC(=O)c1ccc(OCc2nc(C(C)(C)C)cs2)c(C)c1.
What is the InChIKey of 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone?
The InChIKey is LELXDAKPAXGEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-11-8-13(12(2)19)6-7-14(11)20-9-16-18-15(10-21-16)17(3,4)5/h6-8,10H,9H2,1-5H3.
What are the key properties of 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone?
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone has a molecular weight of 303.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone is sourced from PubChem (CID 115687868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).