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

C13H8F3N3O2S — CID 11472874

IUPAC3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C13H8F3N3O2S/c1-6-8-4-7(2-3-9(8)22-18-6)19-11(20)5-10(13(14,15)16)17-12(19)21/h2-5H,1H3,(H,17,21)
InChIKeyLLHRLZQUQSEXEJ-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.46
Rot. Bonds1

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

3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 11472874) has the molecular formula C13H8F3N3O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID11472874
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Name3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C13H8F3N3O2S/c1-6-8-4-7(2-3-9(8)22-18-6)19-11(20)5-10(13(14,15)16)17-12(19)21/h2-5H,1H3,(H,17,21)
InChIKeyLLHRLZQUQSEXEJ-UHFFFAOYSA-N
XLogP2.46
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-Methyl-6-(trifluoromethyl)-3-(3-valeryl-1,2-benzisothiazol-5-yl)-2,4(1H,3H)-pyrimidinedione
CID 11304446
3-(1,2-Benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477618
5-[3-Methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile
CID 15477619
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-chloro-1,2-benzisothiazol-5-yl)-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15906560
3-(3-chloro-1,2-benzisothiazol-5-yl)-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15906561
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778429
3-(3-Methyl-1,2-benzothiazol-5-yl)-2-(2-methylpropoxy)-6-(trifluoromethyl)pyrimidin-4-one
CID 17778432
3-(3-Bromo-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778442
2-[3-(3-Methyl-1,2-benzothiazol-5-yl)-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetonitrile
CID 17778445

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 11472874) is 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12.
What is the InChIKey of 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is LLHRLZQUQSEXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c1-6-8-4-7(2-3-9(8)22-18-6)19-11(20)5-10(13(14,15)16)17-12(19)21/h2-5H,1H3,(H,17,21).
What are the key properties of 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 327.29 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11472874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).