N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide

C9H3Cl2F3N2OS — CID 91742187

IUPACN-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nc2cc(Cl)c(Cl)cc2s1)C(F)(F)F
InChIInChI=1S/C9H3Cl2F3N2OS/c10-3-1-5-6(2-4(3)11)18-8(15-5)16-7(17)9(12,13)14/h1-2H,(H,15,16,17)
InChIKeyWKYNHNRROJBZCK-UHFFFAOYSA-N
MW315.10 g/mol
LogP4.10
Rot. Bonds1

About N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide

N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 91742187) has the molecular formula C9H3Cl2F3N2OS and a molecular weight of 315.10 g/mol. Its IUPAC name is N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
PubChem CID91742187
Molecular FormulaC9H3Cl2F3N2OS
Molecular Weight315.10 g/mol
Exact Mass313.93
IUPAC NameN-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nc2cc(Cl)c(Cl)cc2s1)C(F)(F)F
InChIInChI=1S/C9H3Cl2F3N2OS/c10-3-1-5-6(2-4(3)11)18-8(15-5)16-7(17)9(12,13)14/h1-2H,(H,15,16,17)
InChIKeyWKYNHNRROJBZCK-UHFFFAOYSA-N
XLogP4.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-hydrazinylacetamide
CID 15403567
N-[2-(2,2-dimethylpropanoylamino)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2,2-dimethylpropanamide
CID 51370683
2-amino-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;hydrochloride
CID 119308986
5,6-dichloro-N-trimethylsilyl-1,3-benzothiazol-2-amine
CID 91740451
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 17334899
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307866
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea
CID 54243109
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide (CID 91742187) is N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide is O=C(Nc1nc2cc(Cl)c(Cl)cc2s1)C(F)(F)F.
What is the InChIKey of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is WKYNHNRROJBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F3N2OS/c10-3-1-5-6(2-4(3)11)18-8(15-5)16-7(17)9(12,13)14/h1-2H,(H,15,16,17).
What are the key properties of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 315.10 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91742187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).