5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile

C14H7F3N4O2S — CID 15477619

IUPAC5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C#N)c3c2)c1=O
InChIInChI=1S/C14H7F3N4O2S/c1-20-11(14(15,16)17)5-12(22)21(13(20)23)7-2-3-10-8(4-7)9(6-18)19-24-10/h2-5H,1H3
InChIKeyGJPDZQOADMNGLY-UHFFFAOYSA-N
MW352.30 g/mol
LogP2.04
Rot. Bonds1

About 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile

5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile (PubChem CID 15477619) has the molecular formula C14H7F3N4O2S and a molecular weight of 352.30 g/mol. Its IUPAC name is 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile
PubChem CID15477619
Molecular FormulaC14H7F3N4O2S
Molecular Weight352.30 g/mol
Exact Mass352.02
IUPAC Name5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C#N)c3c2)c1=O
InChIInChI=1S/C14H7F3N4O2S/c1-20-11(14(15,16)17)5-12(22)21(13(20)23)7-2-3-10-8(4-7)9(6-18)19-24-10/h2-5H,1H3
InChIKeyGJPDZQOADMNGLY-UHFFFAOYSA-N
XLogP2.04
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile?
The IUPAC name of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile (CID 15477619) is 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile.
What is the SMILES notation for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile?
The canonical SMILES for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C#N)c3c2)c1=O.
What is the InChIKey of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile?
The InChIKey is GJPDZQOADMNGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O2S/c1-20-11(14(15,16)17)5-12(22)21(13(20)23)7-2-3-10-8(4-7)9(6-18)19-24-10/h2-5H,1H3.
What are the key properties of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile?
5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile has a molecular weight of 352.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile is sourced from PubChem (CID 15477619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).