2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide

C16H13F3N4OS — CID 91510953

IUPAC2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCCc1cc(C(F)(F)F)nc(C(C(N)=O)c2nc3ccccc3s2)n1
InChIInChI=1S/C16H13F3N4OS/c1-2-8-7-11(16(17,18)19)23-14(21-8)12(13(20)24)15-22-9-5-3-4-6-10(9)25-15/h3-7,12H,2H2,1H3,(H2,20,24)
InChIKeyGLMXTZRDDRIIGJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.28
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide

2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 91510953) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID91510953
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCCc1cc(C(F)(F)F)nc(C(C(N)=O)c2nc3ccccc3s2)n1
InChIInChI=1S/C16H13F3N4OS/c1-2-8-7-11(16(17,18)19)23-14(21-8)12(13(20)24)15-22-9-5-3-4-6-10(9)25-15/h3-7,12H,2H2,1H3,(H2,20,24)
InChIKeyGLMXTZRDDRIIGJ-UHFFFAOYSA-N
XLogP3.28
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 90852481
2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91611849
2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91311258
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 156858623
2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91089116
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
2-methyl-1,3-benzothiazole;urea
CID 161197769
2-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 67452528
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 91510953) is 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide is CCc1cc(C(F)(F)F)nc(C(C(N)=O)c2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is GLMXTZRDDRIIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c1-2-8-7-11(16(17,18)19)23-14(21-8)12(13(20)24)15-22-9-5-3-4-6-10(9)25-15/h3-7,12H,2H2,1H3,(H2,20,24).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide?
2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 366.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 91510953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).