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

C14H8F3N3O4S — CID 47771861

IUPAC7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2sccn12
InChIInChI=1S/C14H8F3N3O4S/c15-14(16,17)10-6-9(20(22)23)1-2-11(10)24-7-8-5-12(21)19-3-4-25-13(19)18-8/h1-6H,7H2
InChIKeyJUXPCASXBRTHEB-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.26
Rot. Bonds4

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

7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47771861) has the molecular formula C14H8F3N3O4S and a molecular weight of 371.30 g/mol. Its IUPAC name is 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47771861
Molecular FormulaC14H8F3N3O4S
Molecular Weight371.30 g/mol
Exact Mass371.02
IUPAC Name7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2sccn12
InChIInChI=1S/C14H8F3N3O4S/c15-14(16,17)10-6-9(20(22)23)1-2-11(10)24-7-8-5-12(21)19-3-4-25-13(19)18-8/h1-6H,7H2
InChIKeyJUXPCASXBRTHEB-UHFFFAOYSA-N
XLogP3.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47771861) is 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2sccn12.
What is the InChIKey of 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JUXPCASXBRTHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4S/c15-14(16,17)10-6-9(20(22)23)1-2-11(10)24-7-8-5-12(21)19-3-4-25-13(19)18-8/h1-6H,7H2.
What are the key properties of 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 371.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47771861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).