N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide

C17H16BrN3OS — CID 26552247

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide
SMILESCCN(C(=O)CNc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-2-21(17-20-14-5-3-4-6-15(14)23-17)16(22)11-19-13-9-7-12(18)8-10-13/h3-10,19H,2,11H2,1H3
InChIKeyQPXJCFKWURIQCE-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.52
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide

N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide (PubChem CID 26552247) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide
PubChem CID26552247
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide
SMILESCCN(C(=O)CNc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-2-21(17-20-14-5-3-4-6-15(14)23-17)16(22)11-19-13-9-7-12(18)8-10-13/h3-10,19H,2,11H2,1H3
InChIKeyQPXJCFKWURIQCE-UHFFFAOYSA-N
XLogP4.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
N-(1,3-benzothiazol-2-yl)-4,5-dibromo-N-ethylthiophene-2-carboxamide
CID 16559957
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-N-ethylthiophene-2-carboxamide
CID 43022086
2-[1-(1-benzofuran-2-yl)ethylamino]-N-(1,3-benzothiazol-2-yl)-N-ethylacetamide
CID 112801563
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,6-difluorobenzamide
CID 30797487
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(9-oxoacridin-10-yl)acetamide
CID 16605874
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 30566373
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18141671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide (CID 26552247) is N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide is CCN(C(=O)CNc1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide?
The InChIKey is QPXJCFKWURIQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-2-21(17-20-14-5-3-4-6-15(14)23-17)16(22)11-19-13-9-7-12(18)8-10-13/h3-10,19H,2,11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide has a molecular weight of 390.31 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide is sourced from PubChem (CID 26552247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).