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

C16H14F3N3O4S2 — CID 22119915

IUPAC1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12)S(C)(=O)=O
InChIInChI=1S/C16H14F3N3O4S2/c1-8(28(3,25)26)14-10-6-9(4-5-11(10)27-20-14)22-13(23)7-12(16(17,18)19)21(2)15(22)24/h4-8H,1-3H3
InChIKeyKJTMURITWAMDAE-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.27
Rot. Bonds3

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

1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22119915) has the molecular formula C16H14F3N3O4S2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22119915
Molecular FormulaC16H14F3N3O4S2
Molecular Weight433.43 g/mol
Exact Mass433.04
IUPAC Name1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12)S(C)(=O)=O
InChIInChI=1S/C16H14F3N3O4S2/c1-8(28(3,25)26)14-10-6-9(4-5-11(10)27-20-14)22-13(23)7-12(16(17,18)19)21(2)15(22)24/h4-8H,1-3H3
InChIKeyKJTMURITWAMDAE-UHFFFAOYSA-N
XLogP2.27
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
CID 151265468
3-(3-ethenyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634302
2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
CID 22119923
3-[3-(1,3-dithiolan-2-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634203
3-[3-(ethoxymethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119844
3-[3-(but-2-enoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54289150
1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634183
1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634173
3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 135840834
CID 159204325
CID 159204325

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22119915) is 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12)S(C)(=O)=O.
What is the InChIKey of 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KJTMURITWAMDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S2/c1-8(28(3,25)26)14-10-6-9(4-5-11(10)27-20-14)22-13(23)7-12(16(17,18)19)21(2)15(22)24/h4-8H,1-3H3.
What are the key properties of 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 433.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22119915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).