4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one

C13H13NO2S — CID 116691894

IUPAC4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-10-9-17-13(16)14(10)8-7-12(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyHXWIZVPCFWGREH-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.49
Rot. Bonds4

About 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one

4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one (PubChem CID 116691894) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
PubChem CID116691894
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-10-9-17-13(16)14(10)8-7-12(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyHXWIZVPCFWGREH-UHFFFAOYSA-N
XLogP2.49
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 60669041
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 27164511
N-benzyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-methylphenyl)propanamide
CID 134007067
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 46538944
(3-carbamoylphenyl) 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 87014045
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-phenoxybutyl)propanamide
CID 17429509
3-[2-(4-ethylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62025239
N-ethyl-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 134063261
3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62024519
3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
CID 116691933
N-(2-hydroxyethyl)-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 110879152

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one (CID 116691894) is 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one is Cc1csc(=O)n1CCC(=O)c1ccccc1.
What is the InChIKey of 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one?
The InChIKey is HXWIZVPCFWGREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-10-9-17-13(16)14(10)8-7-12(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one?
4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one has a molecular weight of 247.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one is sourced from PubChem (CID 116691894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).