N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide

C11H9F3N2OS — CID 17334899

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
SMILESCc1cc(C)c2nc(NC(=O)C(F)(F)F)sc2c1
InChIInChI=1S/C11H9F3N2OS/c1-5-3-6(2)8-7(4-5)18-10(15-8)16-9(17)11(12,13)14/h3-4H,1-2H3,(H,15,16,17)
InChIKeyYXBJSXHHARVKTD-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.41
Rot. Bonds1

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 17334899) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
PubChem CID17334899
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
SMILESCc1cc(C)c2nc(NC(=O)C(F)(F)F)sc2c1
InChIInChI=1S/C11H9F3N2OS/c1-5-3-6(2)8-7(4-5)18-10(15-8)16-9(17)11(12,13)14/h3-4H,1-2H3,(H,15,16,17)
InChIKeyYXBJSXHHARVKTD-UHFFFAOYSA-N
XLogP3.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879750
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
1-cyclopentyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 47193596
methyl N-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299822
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150
2-acetamido-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 24644803
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate
CID 60582436

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide (CID 17334899) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide is Cc1cc(C)c2nc(NC(=O)C(F)(F)F)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is YXBJSXHHARVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-5-3-6(2)8-7(4-5)18-10(15-8)16-9(17)11(12,13)14/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 274.27 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 17334899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).