2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one

C11H9F3N4O2S — CID 136503815

IUPAC2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one
SMILESCC(=O)c1sc(N=C2N=C(C(F)(F)F)CC(=O)N2)nc1C
InChIInChI=1S/C11H9F3N4O2S/c1-4-8(5(2)19)21-10(15-4)18-9-16-6(11(12,13)14)3-7(20)17-9/h3H2,1-2H3,(H,15,17,18,20)
InChIKeyDGCSTRBUSMJOJB-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.16
Rot. Bonds2

About 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one

2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one (PubChem CID 136503815) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one
PubChem CID136503815
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one
SMILESCC(=O)c1sc(N=C2N=C(C(F)(F)F)CC(=O)N2)nc1C
InChIInChI=1S/C11H9F3N4O2S/c1-4-8(5(2)19)21-10(15-4)18-9-16-6(11(12,13)14)3-7(20)17-9/h3H2,1-2H3,(H,15,17,18,20)
InChIKeyDGCSTRBUSMJOJB-UHFFFAOYSA-N
XLogP2.16
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one?
The IUPAC name of 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one (CID 136503815) is 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one.
What is the SMILES notation for 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one?
The canonical SMILES for 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one is CC(=O)c1sc(N=C2N=C(C(F)(F)F)CC(=O)N2)nc1C.
What is the InChIKey of 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one?
The InChIKey is DGCSTRBUSMJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-4-8(5(2)19)21-10(15-4)18-9-16-6(11(12,13)14)3-7(20)17-9/h3H2,1-2H3,(H,15,17,18,20).
What are the key properties of 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one?
2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one has a molecular weight of 318.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)imino]-6-(trifluoromethyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 136503815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).