N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide

C18H10BrF2N3O2S — CID 59737921

IUPACN-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide
SMILESO=C1NCc2ccc(Br)cc2-c2sc(NC(=O)c3c(F)cccc3F)nc21
InChIInChI=1S/C18H10BrF2N3O2S/c19-9-5-4-8-7-22-17(26)14-15(10(8)6-9)27-18(23-14)24-16(25)13-11(20)2-1-3-12(13)21/h1-6H,7H2,(H,22,26)(H,23,24,25)
InChIKeyGVQJYLLLLHURJC-UHFFFAOYSA-N
MW450.26 g/mol
LogP4.35
Rot. Bonds2

About N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide

N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide (PubChem CID 59737921) has the molecular formula C18H10BrF2N3O2S and a molecular weight of 450.26 g/mol. Its IUPAC name is N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide
PubChem CID59737921
Molecular FormulaC18H10BrF2N3O2S
Molecular Weight450.26 g/mol
Exact Mass448.96
IUPAC NameN-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide
SMILESO=C1NCc2ccc(Br)cc2-c2sc(NC(=O)c3c(F)cccc3F)nc21
InChIInChI=1S/C18H10BrF2N3O2S/c19-9-5-4-8-7-22-17(26)14-15(10(8)6-9)27-18(23-14)24-16(25)13-11(20)2-1-3-12(13)21/h1-6H,7H2,(H,22,26)(H,23,24,25)
InChIKeyGVQJYLLLLHURJC-UHFFFAOYSA-N
XLogP4.35
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 143651657
2,6-difluoro-N-(12-iodo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)benzamide;2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide
CID 161119929
2,6-difluoro-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31171489
3-bromo-N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 126060473
2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
CID 157144493
N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 59004529
2,6-difluoro-N-[4-methoxy-5-(3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 90145514
N-(4-bromo-2,6-difluorophenyl)-2,6-difluorobenzamide
CID 2197858
N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 90145517
2,6-difluoro-N-[4-[hydroxy(pyridin-2-yl)methyl]-5-(3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 90145530
N-(6-amino-1,3-benzothiazol-2-yl)-2-bromo-6-fluorobenzamide
CID 114558355
N-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 24765679

Frequently Asked Questions

What is the IUPAC name of N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide (CID 59737921) is N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide is O=C1NCc2ccc(Br)cc2-c2sc(NC(=O)c3c(F)cccc3F)nc21.
What is the InChIKey of N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide?
The InChIKey is GVQJYLLLLHURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF2N3O2S/c19-9-5-4-8-7-22-17(26)14-15(10(8)6-9)27-18(23-14)24-16(25)13-11(20)2-1-3-12(13)21/h1-6H,7H2,(H,22,26)(H,23,24,25).
What are the key properties of N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide?
N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide has a molecular weight of 450.26 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 59737921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).