1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one

C18H21NO2S — CID 149310897

IUPAC1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(C(=O)Cc2nc(C(C)(C)C)cs2)cc1
InChIInChI=1S/C18H21NO2S/c1-12(20)9-13-5-7-14(8-6-13)15(21)10-17-19-16(11-22-17)18(2,3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyXYOWRPKOUVAOOB-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one

1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one (PubChem CID 149310897) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
PubChem CID149310897
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(C(=O)Cc2nc(C(C)(C)C)cs2)cc1
InChIInChI=1S/C18H21NO2S/c1-12(20)9-13-5-7-14(8-6-13)15(21)10-17-19-16(11-22-17)18(2,3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyXYOWRPKOUVAOOB-UHFFFAOYSA-N
XLogP4.00
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 116577689
1-[4-[2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazol-4-yl]phenyl]propan-2-one
CID 147105479
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106848025
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 79820414
ethyl 2-[2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazol-4-yl]acetate
CID 147288779
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 115787104
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 79820179
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methyl-2-pyridinyl)ethanone
CID 79820339
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
CID 105118447
1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 115787084
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one (CID 149310897) is 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one is CC(=O)Cc1ccc(C(=O)Cc2nc(C(C)(C)C)cs2)cc1.
What is the InChIKey of 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one?
The InChIKey is XYOWRPKOUVAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12(20)9-13-5-7-14(8-6-13)15(21)10-17-19-16(11-22-17)18(2,3)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one?
1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one has a molecular weight of 315.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one is sourced from PubChem (CID 149310897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).