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

C20H14F3N3O3S — CID 135840834

IUPAC3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cccc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1O
InChIInChI=1S/C20H14F3N3O3S/c1-10-4-3-5-12(18(10)28)17-13-8-11(6-7-14(13)30-24-17)26-16(27)9-15(20(21,22)23)25(2)19(26)29/h3-9,28H,1-2H3
InChIKeyYLZYAEKZQXJZKQ-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.85
Rot. Bonds2

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

3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 135840834) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID135840834
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cccc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1O
InChIInChI=1S/C20H14F3N3O3S/c1-10-4-3-5-12(18(10)28)17-13-8-11(6-7-14(13)30-24-17)26-16(27)9-15(20(21,22)23)25(2)19(26)29/h3-9,28H,1-2H3
InChIKeyYLZYAEKZQXJZKQ-UHFFFAOYSA-N
XLogP3.85
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119901
1-methyl-3-[3-(1,3-thiazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634173
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
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
2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide
CID 22119994
1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119915
2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
CID 22119923
2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile
CID 70098507

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 135840834) is 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1cccc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1O.
What is the InChIKey of 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is YLZYAEKZQXJZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-10-4-3-5-12(18(10)28)17-13-8-11(6-7-14(13)30-24-17)26-16(27)9-15(20(21,22)23)25(2)19(26)29/h3-9,28H,1-2H3.
What are the key properties of 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 433.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxy-3-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135840834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).