3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C20H14F3N3O3S — CID 11154742

IUPAC3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C20H14F3N3O3S/c1-10-3-5-14(29-2)12(7-10)18-13-8-11(4-6-15(13)30-25-18)26-17(27)9-16(20(21,22)23)24-19(26)28/h3-9H,1-2H3,(H,24,28)
InChIKeyKAXAKFGPRBCWFE-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.14
Rot. Bonds3

About 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 11154742) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID11154742
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C20H14F3N3O3S/c1-10-3-5-14(29-2)12(7-10)18-13-8-11(4-6-15(13)30-25-18)26-17(27)9-16(20(21,22)23)24-19(26)28/h3-9H,1-2H3,(H,24,28)
InChIKeyKAXAKFGPRBCWFE-UHFFFAOYSA-N
XLogP4.14
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(6-Methoxy-3,4-xylyl)-1,2-benzisothiazol-5-yl]-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15477612
{{5-[3,6-Dihydro-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazol-3-yl}oxy}acetonitrile
CID 15477614
3-(3-Methoxy-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906563
1-Methyl-3-(3-propan-2-yloxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906564
1-Methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906565
3-[3-(2-Methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778428
3-[3-(2-Methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778435
1-Methyl-3-[3-(5-methyl-2-propan-2-yloxyphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778458
1-Ethyl-3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778462
3-[3-(2-Methoxy-5-propan-2-ylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778506
3-[3-(6-Methoxy-2,3,4-trimethylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778511
3-[3-(5-Ethyl-2-methoxyphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778512

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 11154742) is 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is COc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12.
What is the InChIKey of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is KAXAKFGPRBCWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-10-3-5-14(29-2)12(7-10)18-13-8-11(4-6-15(13)30-25-18)26-17(27)9-16(20(21,22)23)24-19(26)28/h3-9H,1-2H3,(H,24,28).
What are the key properties of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 433.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11154742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).