2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile

C15H9F3N4O3S — CID 15906562

IUPAC2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(OCC#N)c3c2)c1=O
InChIInChI=1S/C15H9F3N4O3S/c1-21-11(15(16,17)18)7-12(23)22(14(21)24)8-2-3-10-9(6-8)13(20-26-10)25-5-4-19/h2-3,6-7H,5H2,1H3
InChIKeyYALREXWYYWYYGX-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.07
Rot. Bonds3

About 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile

2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile (PubChem CID 15906562) has the molecular formula C15H9F3N4O3S and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile
PubChem CID15906562
Molecular FormulaC15H9F3N4O3S
Molecular Weight382.32 g/mol
Exact Mass382.03
IUPAC Name2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(OCC#N)c3c2)c1=O
InChIInChI=1S/C15H9F3N4O3S/c1-21-11(15(16,17)18)7-12(23)22(14(21)24)8-2-3-10-9(6-8)13(20-26-10)25-5-4-19/h2-3,6-7H,5H2,1H3
InChIKeyYALREXWYYWYYGX-UHFFFAOYSA-N
XLogP2.07
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
The IUPAC name of 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile (CID 15906562) is 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(OCC#N)c3c2)c1=O.
What is the InChIKey of 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
The InChIKey is YALREXWYYWYYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3S/c1-21-11(15(16,17)18)7-12(23)22(14(21)24)8-2-3-10-9(6-8)13(20-26-10)25-5-4-19/h2-3,6-7H,5H2,1H3.
What are the key properties of 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile has a molecular weight of 382.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile is sourced from PubChem (CID 15906562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).