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

C16H9F3N4O2S2 — CID 20634173

IUPAC1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4nccs4)c3c2)c1=O
InChIInChI=1S/C16H9F3N4O2S2/c1-22-11(16(17,18)19)7-12(24)23(15(22)25)8-2-3-10-9(6-8)13(21-27-10)14-20-4-5-26-14/h2-7H,1H3
InChIKeyQWDVBPUPJXUILM-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.29
Rot. Bonds2

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

1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634173) has the molecular formula C16H9F3N4O2S2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634173
Molecular FormulaC16H9F3N4O2S2
Molecular Weight410.40 g/mol
Exact Mass410.01
IUPAC Name1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4nccs4)c3c2)c1=O
InChIInChI=1S/C16H9F3N4O2S2/c1-22-11(16(17,18)19)7-12(24)23(15(22)25)8-2-3-10-9(6-8)13(21-27-10)14-20-4-5-26-14/h2-7H,1H3
InChIKeyQWDVBPUPJXUILM-UHFFFAOYSA-N
XLogP3.29
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119901
3-(3-ethenyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634302
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
3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 135840834
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
1-methyl-3-(3-propan-2-yloxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906564
1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119915
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634173) is 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4nccs4)c3c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QWDVBPUPJXUILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2S2/c1-22-11(16(17,18)19)7-12(24)23(15(22)25)8-2-3-10-9(6-8)13(21-27-10)14-20-4-5-26-14/h2-7H,1H3.
What are the key properties of 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 410.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).