3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H16F3N3O4S — CID 22119844

IUPAC3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOCOCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C17H16F3N3O4S/c1-3-26-9-27-8-12-11-6-10(4-5-13(11)28-21-12)23-15(24)7-14(17(18,19)20)22(2)16(23)25/h4-7H,3,8-9H2,1-2H3
InChIKeyKBLNEVTUDLYLBL-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.68
Rot. Bonds6

About 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22119844) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22119844
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOCOCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C17H16F3N3O4S/c1-3-26-9-27-8-12-11-6-10(4-5-13(11)28-21-12)23-15(24)7-14(17(18,19)20)22(2)16(23)25/h4-7H,3,8-9H2,1-2H3
InChIKeyKBLNEVTUDLYLBL-UHFFFAOYSA-N
XLogP2.68
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-(but-2-enoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54289150
1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54016468
2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
CID 22119923
3-(3-ethenyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634302
1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57287279
1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119901
1-methyl-3-(3-propan-2-yloxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906564
3-[3-(1,3-dithiolan-2-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634203
1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634183
3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634205
1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119915
1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634173

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22119844) is 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCOCOCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KBLNEVTUDLYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-3-26-9-27-8-12-11-6-10(4-5-13(11)28-21-12)23-15(24)7-14(17(18,19)20)22(2)16(23)25/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 415.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22119844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).