2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one

C11H9F3N2OS — CID 3855636

IUPAC2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(17)16-10(15)18-8/h1-4,8H,5H2,(H2,15,16,17)
InChIKeyQBMUNWSYJPAZEW-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.20
Rot. Bonds2

About 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one

2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one (PubChem CID 3855636) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one
PubChem CID3855636
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(17)16-10(15)18-8/h1-4,8H,5H2,(H2,15,16,17)
InChIKeyQBMUNWSYJPAZEW-UHFFFAOYSA-N
XLogP2.20
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one (CID 3855636) is 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one is NC1=NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one?
The InChIKey is QBMUNWSYJPAZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(17)16-10(15)18-8/h1-4,8H,5H2,(H2,15,16,17).
What are the key properties of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one?
2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one has a molecular weight of 274.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one is sourced from PubChem (CID 3855636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).