2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C12H11ClF3N3OS — CID 71790414

IUPAC2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)NCC(F)(F)F)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C12H11ClF3N3OS/c1-19(5-9(20)17-6-12(14,15)16)11-18-10-7(13)3-2-4-8(10)21-11/h2-4H,5-6H2,1H3,(H,17,20)
InChIKeyKTRVLCDOEZOQBX-UHFFFAOYSA-N
MW337.75 g/mol
LogP3.06
Rot. Bonds4

About 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71790414) has the molecular formula C12H11ClF3N3OS and a molecular weight of 337.75 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71790414
Molecular FormulaC12H11ClF3N3OS
Molecular Weight337.75 g/mol
Exact Mass337.03
IUPAC Name2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)NCC(F)(F)F)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C12H11ClF3N3OS/c1-19(5-9(20)17-6-12(14,15)16)11-18-10-7(13)3-2-4-8(10)21-11/h2-4H,5-6H2,1H3,(H,17,20)
InChIKeyKTRVLCDOEZOQBX-UHFFFAOYSA-N
XLogP3.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-ethylphenyl)acetamide
CID 71790394
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 95985269
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
CID 71790417
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
CID 90605768
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 2474847
N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide
CID 71790439
2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
CID 71790428
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide;hydrochloride
CID 44923991
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 90605712

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 71790414) is 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(=O)NCC(F)(F)F)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KTRVLCDOEZOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3OS/c1-19(5-9(20)17-6-12(14,15)16)11-18-10-7(13)3-2-4-8(10)21-11/h2-4H,5-6H2,1H3,(H,17,20).
What are the key properties of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 337.75 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71790414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).