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

C21H16F3N3O3S — CID 18314475

IUPAC3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C21H16F3N3O3S/c1-11-4-6-15(30-3)13(8-11)19-14-9-12(5-7-16(14)31-25-19)27-18(28)10-17(21(22,23)24)26(2)20(27)29/h4-10H,1-3H3
InChIKeyWMZVVYNDEBAQHZ-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.15
Rot. Bonds3

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

3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18314475) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18314475
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C21H16F3N3O3S/c1-11-4-6-15(30-3)13(8-11)19-14-9-12(5-7-16(14)31-25-19)27-18(28)10-17(21(22,23)24)26(2)20(27)29/h4-10H,1-3H3
InChIKeyWMZVVYNDEBAQHZ-UHFFFAOYSA-N
XLogP4.15
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18314475) is 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is COc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WMZVVYNDEBAQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-11-4-6-15(30-3)13(8-11)19-14-9-12(5-7-16(14)31-25-19)27-18(28)10-17(21(22,23)24)26(2)20(27)29/h4-10H,1-3H3.
What are the key properties of 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 447.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18314475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).