2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C21H15BrClN3OS — CID 41117465

IUPAC2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Br)nc12
InChIInChI=1S/C21H15BrClN3OS/c1-13-17(23)9-10-18-19(13)25-21(28-18)26(12-14-6-4-5-11-24-14)20(27)15-7-2-3-8-16(15)22/h2-11H,12H2,1H3
InChIKeySOWUUPXZVHBXHN-UHFFFAOYSA-N
MW472.80 g/mol
LogP6.26
Rot. Bonds4

About 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41117465) has the molecular formula C21H15BrClN3OS and a molecular weight of 472.80 g/mol. Its IUPAC name is 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41117465
Molecular FormulaC21H15BrClN3OS
Molecular Weight472.80 g/mol
Exact Mass470.98
IUPAC Name2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Br)nc12
InChIInChI=1S/C21H15BrClN3OS/c1-13-17(23)9-10-18-19(13)25-21(28-18)26(12-14-6-4-5-11-24-14)20(27)15-7-2-3-8-16(15)22/h2-11H,12H2,1H3
InChIKeySOWUUPXZVHBXHN-UHFFFAOYSA-N
XLogP6.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117463
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 43987536
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 41117486
2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056313
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117542
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343125
4-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117475
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986709
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986787
3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117500
4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988304

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41117465) is 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Br)nc12.
What is the InChIKey of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is SOWUUPXZVHBXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3OS/c1-13-17(23)9-10-18-19(13)25-21(28-18)26(12-14-6-4-5-11-24-14)20(27)15-7-2-3-8-16(15)22/h2-11H,12H2,1H3.
What are the key properties of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 472.80 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41117465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).