N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide

C17H15BrN2OS — CID 23804633

IUPACN-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide
SMILESCc1c(Br)cc(C(=O)Nc2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C17H15BrN2OS/c1-9-10(2)12(8-13(18)11(9)3)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h4-8H,1-3H3,(H,19,20,21)
InChIKeyILQRJBOXDWMQFE-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.24
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide

N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide (PubChem CID 23804633) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide
PubChem CID23804633
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide
SMILESCc1c(Br)cc(C(=O)Nc2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C17H15BrN2OS/c1-9-10(2)12(8-13(18)11(9)3)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h4-8H,1-3H3,(H,19,20,21)
InChIKeyILQRJBOXDWMQFE-UHFFFAOYSA-N
XLogP5.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide
CID 79713852
2-amino-N-(1,3-benzothiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 62153414
N-(1,3-benzothiazol-2-yl)-2-chloro-5-hydroxybenzamide
CID 106501274
N-(1,3-benzothiazol-2-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 27895592
2-amino-N-(1,3-benzothiazol-2-yl)-5-chlorobenzamide
CID 29284368
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(1,3-benzothiazol-2-yl)-2-hydrazinylbenzamide
CID 62236744
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43952349
N-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 16952689
N-(1,3-benzothiazol-2-yl)-2-chloro-4,5-dimethoxybenzamide
CID 54516374

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide (CID 23804633) is N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide is Cc1c(Br)cc(C(=O)Nc2nc3ccccc3s2)c(C)c1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide?
The InChIKey is ILQRJBOXDWMQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-9-10(2)12(8-13(18)11(9)3)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide?
N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide has a molecular weight of 375.29 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide is sourced from PubChem (CID 23804633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).