N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide

C21H14ClFN2OS — CID 41110353

IUPACN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H14ClFN2OS/c22-16-8-11-18-19(12-16)27-21(24-18)25(13-14-4-2-1-3-5-14)20(26)15-6-9-17(23)10-7-15/h1-12H,13H2
InChIKeyLYSQYFZPYYYTKD-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.94
Rot. Bonds4

About N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide

N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide (PubChem CID 41110353) has the molecular formula C21H14ClFN2OS and a molecular weight of 396.87 g/mol. Its IUPAC name is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
PubChem CID41110353
Molecular FormulaC21H14ClFN2OS
Molecular Weight396.87 g/mol
Exact Mass396.05
IUPAC NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H14ClFN2OS/c22-16-8-11-18-19(12-16)27-21(24-18)25(13-14-4-2-1-3-5-14)20(26)15-6-9-17(23)10-7-15/h1-12H,13H2
InChIKeyLYSQYFZPYYYTKD-UHFFFAOYSA-N
XLogP5.94
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 162380230
4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587406
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319050
N-benzyl-4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110417
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40983140
4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958614
N-benzyl-3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110274
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-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
The IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide (CID 41110353) is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide is O=C(c1ccc(F)cc1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
The InChIKey is LYSQYFZPYYYTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2OS/c22-16-8-11-18-19(12-16)27-21(24-18)25(13-14-4-2-1-3-5-14)20(26)15-6-9-17(23)10-7-15/h1-12H,13H2.
What are the key properties of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide has a molecular weight of 396.87 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 41110353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).