3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C21H15BrClN3OS — CID 41319329

IUPAC3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3cccc(Br)c3)nc12
InChIInChI=1S/C21H15BrClN3OS/c1-13-9-16(23)11-18-19(13)25-21(28-18)26(12-17-7-2-3-8-24-17)20(27)14-5-4-6-15(22)10-14/h2-11H,12H2,1H3
InChIKeyJYVSMAFWSOSATN-UHFFFAOYSA-N
MW472.80 g/mol
LogP6.26
Rot. Bonds4

About 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41319329) has the molecular formula C21H15BrClN3OS and a molecular weight of 472.80 g/mol. Its IUPAC name is 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41319329
Molecular FormulaC21H15BrClN3OS
Molecular Weight472.80 g/mol
Exact Mass470.98
IUPAC Name3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3cccc(Br)c3)nc12
InChIInChI=1S/C21H15BrClN3OS/c1-13-9-16(23)11-18-19(13)25-21(28-18)26(12-17-7-2-3-8-24-17)20(27)14-5-4-6-15(22)10-14/h2-11H,12H2,1H3
InChIKeyJYVSMAFWSOSATN-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

3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319404
3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319363
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319411
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41319321
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41319337
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986040
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963111
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986816
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41319389

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41319329) is 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3cccc(Br)c3)nc12.
What is the InChIKey of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is JYVSMAFWSOSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3OS/c1-13-9-16(23)11-18-19(13)25-21(28-18)26(12-17-7-2-3-8-24-17)20(27)14-5-4-6-15(22)10-14/h2-11H,12H2,1H3.
What are the key properties of 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
3-bromo-N-(6-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 3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41319329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).