methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate

C16H12F3N3O5S — CID 15906567

IUPACmethyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C16H12F3N3O5S/c1-21-11(16(17,18)19)6-12(23)22(15(21)25)8-3-4-10-9(5-8)14(20-28-10)27-7-13(24)26-2/h3-6H,7H2,1-2H3
InChIKeyBUDYPPAAFYAMFD-UHFFFAOYSA-N
MW415.35 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate

methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate (PubChem CID 15906567) has the molecular formula C16H12F3N3O5S and a molecular weight of 415.35 g/mol. Its IUPAC name is methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate
PubChem CID15906567
Molecular FormulaC16H12F3N3O5S
Molecular Weight415.35 g/mol
Exact Mass415.04
IUPAC Namemethyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C16H12F3N3O5S/c1-21-11(16(17,18)19)6-12(23)22(15(21)25)8-3-4-10-9(5-8)14(20-28-10)27-7-13(24)26-2/h3-6H,7H2,1-2H3
InChIKeyBUDYPPAAFYAMFD-UHFFFAOYSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate 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 methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate (CID 15906567) is methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate is COC(=O)COc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate?
The InChIKey is BUDYPPAAFYAMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O5S/c1-21-11(16(17,18)19)6-12(23)22(15(21)25)8-3-4-10-9(5-8)14(20-28-10)27-7-13(24)26-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate?
methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate has a molecular weight of 415.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetate is sourced from PubChem (CID 15906567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).