N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide

C21H13BrF2N2OS — CID 41110559

IUPACN-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(c1ccccc1Br)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H13BrF2N2OS/c22-16-9-5-4-8-15(16)20(27)26(12-13-6-2-1-3-7-13)21-25-19-17(24)10-14(23)11-18(19)28-21/h1-11H,12H2
InChIKeyAHZPXDILSVMIEZ-UHFFFAOYSA-N
MW459.32 g/mol
LogP6.18
Rot. Bonds4

About N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide

N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41110559) has the molecular formula C21H13BrF2N2OS and a molecular weight of 459.32 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41110559
Molecular FormulaC21H13BrF2N2OS
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC NameN-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(c1ccccc1Br)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H13BrF2N2OS/c22-16-9-5-4-8-15(16)20(27)26(12-13-6-2-1-3-7-13)21-25-19-17(24)10-14(23)11-18(19)28-21/h1-11H,12H2
InChIKeyAHZPXDILSVMIEZ-UHFFFAOYSA-N
XLogP6.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.32
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110601
N-benzyl-5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41110574
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572652
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41110622
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide
CID 42111295
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 43966816
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 43966455
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44927371
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide (CID 41110559) is N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide is O=C(c1ccccc1Br)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is AHZPXDILSVMIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF2N2OS/c22-16-9-5-4-8-15(16)20(27)26(12-13-6-2-1-3-7-13)21-25-19-17(24)10-14(23)11-18(19)28-21/h1-11H,12H2.
What are the key properties of N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 459.32 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41110559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).