N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide

C16H11F3N2OS — CID 91677432

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H11F3N2OS/c1-21(15(22)16(17,18)19)11-6-4-5-10(9-11)14-20-12-7-2-3-8-13(12)23-14/h2-9H,1H3
InChIKeyYSZWYTDBDMEBKR-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.49
Rot. Bonds2

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91677432) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID91677432
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H11F3N2OS/c1-21(15(22)16(17,18)19)11-6-4-5-10(9-11)14-20-12-7-2-3-8-13(12)23-14/h2-9H,1H3
InChIKeyYSZWYTDBDMEBKR-UHFFFAOYSA-N
XLogP4.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
2-(3-isocyanatophenyl)-1,3-benzothiazole
CID 169353182
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 91677432) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is YSZWYTDBDMEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c1-21(15(22)16(17,18)19)11-6-4-5-10(9-11)14-20-12-7-2-3-8-13(12)23-14/h2-9H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 336.34 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91677432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).