2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one

C12H12N2O2S — CID 3149347

IUPAC2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one
SMILESCc1ccc(C(=O)CC2SC(N)=NC2=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-7-2-4-8(5-3-7)9(15)6-10-11(16)14-12(13)17-10/h2-5,10H,6H2,1H3,(H2,13,14,16)
InChIKeyKOXDYSVAKRHPQT-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.52
Rot. Bonds3

About 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one

2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one (PubChem CID 3149347) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one
PubChem CID3149347
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one
SMILESCc1ccc(C(=O)CC2SC(N)=NC2=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-7-2-4-8(5-3-7)9(15)6-10-11(16)14-12(13)17-10/h2-5,10H,6H2,1H3,(H2,13,14,16)
InChIKeyKOXDYSVAKRHPQT-UHFFFAOYSA-N
XLogP1.52
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one (CID 3149347) is 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one is Cc1ccc(C(=O)CC2SC(N)=NC2=O)cc1.
What is the InChIKey of 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one?
The InChIKey is KOXDYSVAKRHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-2-4-8(5-3-7)9(15)6-10-11(16)14-12(13)17-10/h2-5,10H,6H2,1H3,(H2,13,14,16).
What are the key properties of 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one?
2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one has a molecular weight of 248.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-4-one is sourced from PubChem (CID 3149347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).