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

C13H8F3N3O2S — CID 15477618

IUPAC3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3sncc3c2)c1=O
InChIInChI=1S/C13H8F3N3O2S/c1-18-10(13(14,15)16)5-11(20)19(12(18)21)8-2-3-9-7(4-8)6-17-22-9/h2-6H,1H3
InChIKeyFRZPZZXABXWOOE-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.16
Rot. Bonds1

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

3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15477618) has the molecular formula C13H8F3N3O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15477618
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Name3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3sncc3c2)c1=O
InChIInChI=1S/C13H8F3N3O2S/c1-18-10(13(14,15)16)5-11(20)19(12(18)21)8-2-3-9-7(4-8)6-17-22-9/h2-6H,1H3
InChIKeyFRZPZZXABXWOOE-UHFFFAOYSA-N
XLogP2.16
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15477618) is 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3sncc3c2)c1=O.
What is the InChIKey of 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is FRZPZZXABXWOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c1-18-10(13(14,15)16)5-11(20)19(12(18)21)8-2-3-9-7(4-8)6-17-22-9/h2-6H,1H3.
What are the key properties of 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 327.29 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15477618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).