1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one

C13H13NOS — CID 116966447

IUPAC1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2cccc(C)c2)cs1
InChIInChI=1S/C13H13NOS/c1-9-4-3-5-11(6-9)12-8-16-13(14-12)7-10(2)15/h3-6,8H,7H2,1-2H3
InChIKeyZETCFOYTAXITIV-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one

1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one (PubChem CID 116966447) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
PubChem CID116966447
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2cccc(C)c2)cs1
InChIInChI=1S/C13H13NOS/c1-9-4-3-5-11(6-9)12-8-16-13(14-12)7-10(2)15/h3-6,8H,7H2,1-2H3
InChIKeyZETCFOYTAXITIV-UHFFFAOYSA-N
XLogP3.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-1-ol
CID 115039739
1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 62653041
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 82154910
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-2-one
CID 116966409
N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide
CID 171617300
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426
ethane;2-methyl-4-(3-methylphenyl)-1,3-thiazole
CID 142374611
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 153182995
1-amino-3-[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 164964094
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 9173965
2-amino-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]ethanol
CID 116966783
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 82118916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one (CID 116966447) is 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1nc(-c2cccc(C)c2)cs1.
What is the InChIKey of 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is ZETCFOYTAXITIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-9-4-3-5-11(6-9)12-8-16-13(14-12)7-10(2)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 231.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 116966447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).