4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one

C13H13NOS — CID 82115866

IUPAC4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
SMILESCC(=O)CCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H13NOS/c1-10(15)7-8-13-14-12(9-16-13)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyVEESZXIKWMHOMY-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.33
Rot. Bonds4

About 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one

4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one (PubChem CID 82115866) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
PubChem CID82115866
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
SMILESCC(=O)CCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H13NOS/c1-10(15)7-8-13-14-12(9-16-13)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyVEESZXIKWMHOMY-UHFFFAOYSA-N
XLogP3.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butan-2-one
CID 116966479
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
N-(3-acetamidophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110423823
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanoic acid
CID 82116416
4-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]butan-2-one
CID 94281595
4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
CID 94283855
3-(dimethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 110442461
4-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]butan-2-one
CID 82123007
2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 79016244
2-fluoro-3-(4-phenyl-1,3-thiazol-2-yl)propanoic acid
CID 79817950
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrrole-1-carboxamide
CID 127045820

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one (CID 82115866) is 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one is CC(=O)CCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is VEESZXIKWMHOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-10(15)7-8-13-14-12(9-16-13)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one?
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 231.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 82115866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).