3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H10F3N3O4S — CID 48923943

IUPAC3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C15H10F3N3O4S/c1-8-7-26-14-19-9(4-13(22)20(8)14)6-25-12-3-2-10(21(23)24)5-11(12)15(16,17)18/h2-5,7H,6H2,1H3
InChIKeyDGZUCIPSWVMFLL-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.57
Rot. Bonds4

About 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 48923943) has the molecular formula C15H10F3N3O4S and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID48923943
Molecular FormulaC15H10F3N3O4S
Molecular Weight385.32 g/mol
Exact Mass385.03
IUPAC Name3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C15H10F3N3O4S/c1-8-7-26-14-19-9(4-13(22)20(8)14)6-25-12-3-2-10(21(23)24)5-11(12)15(16,17)18/h2-5,7H,6H2,1H3
InChIKeyDGZUCIPSWVMFLL-UHFFFAOYSA-N
XLogP3.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-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 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 48923943) is 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc(=O)n12.
What is the InChIKey of 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DGZUCIPSWVMFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4S/c1-8-7-26-14-19-9(4-13(22)20(8)14)6-25-12-3-2-10(21(23)24)5-11(12)15(16,17)18/h2-5,7H,6H2,1H3.
What are the key properties of 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 385.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 48923943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).