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

C14H7F3N4O3S — CID 15477614

IUPAC2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile
SMILESN#CCOc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C14H7F3N4O3S/c15-14(16,17)10-6-11(22)21(13(23)19-10)7-1-2-9-8(5-7)12(20-25-9)24-4-3-18/h1-2,5-6H,4H2,(H,19,23)
InChIKeyUXKFLEKNQAFMHB-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.06
Rot. Bonds3

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

2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile (PubChem CID 15477614) has the molecular formula C14H7F3N4O3S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile
PubChem CID15477614
Molecular FormulaC14H7F3N4O3S
Molecular Weight368.30 g/mol
Exact Mass368.02
IUPAC Name2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile
SMILESN#CCOc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C14H7F3N4O3S/c15-14(16,17)10-6-11(22)21(13(23)19-10)7-1-2-9-8(5-7)12(20-25-9)24-4-3-18/h1-2,5-6H,4H2,(H,19,23)
InChIKeyUXKFLEKNQAFMHB-UHFFFAOYSA-N
XLogP2.06
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
The IUPAC name of 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile (CID 15477614) is 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile is N#CCOc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12.
What is the InChIKey of 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
The InChIKey is UXKFLEKNQAFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O3S/c15-14(16,17)10-6-11(22)21(13(23)19-10)7-1-2-9-8(5-7)12(20-25-9)24-4-3-18/h1-2,5-6H,4H2,(H,19,23).
What are the key properties of 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile?
2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile has a molecular weight of 368.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]oxy]acetonitrile is sourced from PubChem (CID 15477614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).