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

C17H14F3N3O4S — CID 11729347

IUPACethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C17H14F3N3O4S/c1-3-27-15(25)7-11-10-6-9(4-5-12(10)28-21-11)23-14(24)8-13(17(18,19)20)22(2)16(23)26/h4-6,8H,3,7H2,1-2H3
InChIKeyVDVHJHICMINVAR-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate (PubChem CID 11729347) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate
PubChem CID11729347
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Nameethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C17H14F3N3O4S/c1-3-27-15(25)7-11-10-6-9(4-5-12(10)28-21-11)23-14(24)8-13(17(18,19)20)22(2)16(23)26/h4-6,8H,3,7H2,1-2H3
InChIKeyVDVHJHICMINVAR-UHFFFAOYSA-N
XLogP2.27
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

Ethyl 5-[3,6-dihydro-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-acetate
CID 10960337
5-[3,6-Dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-carboxylic acid
CID 11187860
1-Methyl-6-(trifluoromethyl)-3-(3-valeryl-1,2-benzisothiazol-5-yl)-2,4(1H,3H)-pyrimidinedione
CID 11304446
1-methyl-3-(3-methyl-1,2-benzisothiazol-5-yl)-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15477620
3-(3-Ethyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477621
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778429
3-[3-(Butoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778464
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-prop-2-ynyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778467
1-Ethyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778491
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-(2-methylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778508
1-Benzyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778516
3-[3-(Ethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate (CID 11729347) is ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate is CCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate?
The InChIKey is VDVHJHICMINVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-3-27-15(25)7-11-10-6-9(4-5-12(10)28-21-11)23-14(24)8-13(17(18,19)20)22(2)16(23)26/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate has a molecular weight of 413.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 11729347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).