N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C17H14BrFN2O2S — CID 16562686

IUPACN-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN2O2S/c18-11-5-6-13(12(19)9-11)20-16(22)7-8-21-14-3-1-2-4-15(14)24-10-17(21)23/h1-6,9H,7-8,10H2,(H,20,22)
InChIKeyKGDSTQYQXBZBML-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.06
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 16562686) has the molecular formula C17H14BrFN2O2S and a molecular weight of 409.28 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID16562686
Molecular FormulaC17H14BrFN2O2S
Molecular Weight409.28 g/mol
Exact Mass407.99
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN2O2S/c18-11-5-6-13(12(19)9-11)20-16(22)7-8-21-14-3-1-2-4-15(14)24-10-17(21)23/h1-6,9H,7-8,10H2,(H,20,22)
InChIKeyKGDSTQYQXBZBML-UHFFFAOYSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Bromo-2H-(1,4)-benzothiazin-3(4h)-one
CID 689065
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-fluorophenyl)-4-oxobutanamide
CID 20899576
4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 20899577
N-(2,5-difluorophenyl)-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 16019029
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 24979248
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 134157955
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylpropanamide
CID 7667645
N-(4-Bromo-2-fluorophenyl)-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide
CID 16020790
N-[(3-Bromophenyl)methyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 20899608
3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide
CID 15997966
3-phenothiazin-10-yl-N-prop-2-enylpropanamide
CID 2396611
N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 7455287

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 16562686) is N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is KGDSTQYQXBZBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S/c18-11-5-6-13(12(19)9-11)20-16(22)7-8-21-14-3-1-2-4-15(14)24-10-17(21)23/h1-6,9H,7-8,10H2,(H,20,22).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 409.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 16562686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).