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

C14H9F3N4OS — CID 90852481

IUPAC2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccccc2s1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)9-5-6-19-12(21-9)10(11(18)22)13-20-7-3-1-2-4-8(7)23-13/h1-6,10H,(H2,18,22)
InChIKeyDSHTYOMAMQDOHO-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.72
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 90852481) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID90852481
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccccc2s1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)9-5-6-19-12(21-9)10(11(18)22)13-20-7-3-1-2-4-8(7)23-13/h1-6,10H,(H2,18,22)
InChIKeyDSHTYOMAMQDOHO-UHFFFAOYSA-N
XLogP2.72
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91510953
2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91611849
2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91089116
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
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 156858623
2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
2-methyl-1,3-benzothiazole;urea
CID 161197769
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 90852481) is 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is NC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is DSHTYOMAMQDOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)9-5-6-19-12(21-9)10(11(18)22)13-20-7-3-1-2-4-8(7)23-13/h1-6,10H,(H2,18,22).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 338.31 g/mol, XLogP of 2.72, 3 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-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 90852481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).