N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide

C21H15BrN2OS — CID 41109489

IUPACN-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide
SMILESO=C(c1cccc(Br)c1)N(Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H15BrN2OS/c22-17-10-6-9-16(13-17)20(25)24(14-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)26-21/h1-13H,14H2
InChIKeyFHDRJIWPYYNCJF-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.91
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide

N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide (PubChem CID 41109489) has the molecular formula C21H15BrN2OS and a molecular weight of 423.34 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide
PubChem CID41109489
Molecular FormulaC21H15BrN2OS
Molecular Weight423.34 g/mol
Exact Mass422.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide
SMILESO=C(c1cccc(Br)c1)N(Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H15BrN2OS/c22-17-10-6-9-16(13-17)20(25)24(14-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)26-21/h1-13H,14H2
InChIKeyFHDRJIWPYYNCJF-UHFFFAOYSA-N
XLogP5.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(dimethylamino)benzamide
CID 8613503
3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983052
N-(1,3-benzothiazol-2-yl)-N-benzyl-1,3-benzodioxole-5-carboxamide
CID 41106848
N-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 41110507
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(diethylsulfamoyl)benzamide
CID 41109487
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127
N-benzyl-3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110274
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-iodobenzamide
CID 34189654
N-(1,3-benzothiazol-2-yl)-N-benzyl-2,4-dimethylbenzamide
CID 41109544
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide (CID 41109489) is N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide is O=C(c1cccc(Br)c1)N(Cc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide?
The InChIKey is FHDRJIWPYYNCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2OS/c22-17-10-6-9-16(13-17)20(25)24(14-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)26-21/h1-13H,14H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide?
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide has a molecular weight of 423.34 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide is sourced from PubChem (CID 41109489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).