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

C18H12F3N3O2S2 — CID 20634183

IUPAC1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cscc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C18H12F3N3O2S2/c1-9-7-27-8-12(9)16-11-5-10(3-4-13(11)28-22-16)24-15(25)6-14(18(19,20)21)23(2)17(24)26/h3-8H,1-2H3
InChIKeyFFOHHHVWVIUDSP-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.20
Rot. Bonds2

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

1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634183) has the molecular formula C18H12F3N3O2S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634183
Molecular FormulaC18H12F3N3O2S2
Molecular Weight423.44 g/mol
Exact Mass423.03
IUPAC Name1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cscc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C18H12F3N3O2S2/c1-9-7-27-8-12(9)16-11-5-10(3-4-13(11)28-22-16)24-15(25)6-14(18(19,20)21)23(2)17(24)26/h3-8H,1-2H3
InChIKeyFFOHHHVWVIUDSP-UHFFFAOYSA-N
XLogP4.20
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 135840834
3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 135970737
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-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634173
2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid
CID 70273736
3-(3-ethenyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634302
1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119901
2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile
CID 70098507
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
1-methyl-3-(3-propan-2-yloxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906564
sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
CID 23665655

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634183) is 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1cscc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is FFOHHHVWVIUDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S2/c1-9-7-27-8-12(9)16-11-5-10(3-4-13(11)28-22-16)24-15(25)6-14(18(19,20)21)23(2)17(24)26/h3-8H,1-2H3.
What are the key properties of 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 423.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(4-methylthiophen-3-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).