2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one

C13H15NO2S — CID 16717602

IUPAC2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2ccccc2)S1=O
InChIInChI=1S/C13H15NO2S/c1-13(2,3)14-12(15)9-11(17(14)16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyYCBZAAMQWNPNCB-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.33
Rot. Bonds1

About 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one

2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 16717602) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one
PubChem CID16717602
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2ccccc2)S1=O
InChIInChI=1S/C13H15NO2S/c1-13(2,3)14-12(15)9-11(17(14)16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyYCBZAAMQWNPNCB-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one (CID 16717602) is 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C=C(c2ccccc2)S1=O.
What is the InChIKey of 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is YCBZAAMQWNPNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)14-12(15)9-11(17(14)16)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one?
2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 249.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-oxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 16717602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).