4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide

C15H9BrF2N2OS2 — CID 2398712

IUPAC4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrF2N2OS2/c16-9-3-1-8(2-4-9)13(21)20-15-19-11-6-5-10(22-14(17)18)7-12(11)23-15/h1-7,14H,(H,19,20,21)
InChIKeyIFKZADMLRFHLFZ-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.63
Rot. Bonds4

About 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide

4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 2398712) has the molecular formula C15H9BrF2N2OS2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID2398712
Molecular FormulaC15H9BrF2N2OS2
Molecular Weight415.28 g/mol
Exact Mass413.93
IUPAC Name4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrF2N2OS2/c16-9-3-1-8(2-4-9)13(21)20-15-19-11-6-5-10(22-14(17)18)7-12(11)23-15/h1-7,14H,(H,19,20,21)
InChIKeyIFKZADMLRFHLFZ-UHFFFAOYSA-N
XLogP5.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3,4-dimethoxybenzamide
CID 2308587
2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide
CID 18837981
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 2381318
N-(6-bromo-1,3-benzothiazol-2-yl)-4-nitrosobenzamide
CID 143038255
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 5038841
N-(6-bromo-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952277
N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 121082888
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2378725
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide (CID 2398712) is 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is IFKZADMLRFHLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2N2OS2/c16-9-3-1-8(2-4-9)13(21)20-15-19-11-6-5-10(22-14(17)18)7-12(11)23-15/h1-7,14H,(H,19,20,21).
What are the key properties of 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide?
4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 415.28 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 2398712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).