2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide

C21H25BrN2O2S — CID 45135989

IUPAC2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.CCc1ccc(N(CC(=O)c2ccc(OC)cc2)C2=NCCCS2)cc1
InChIInChI=1S/C21H24N2O2S.BrH/c1-3-16-5-9-18(10-6-16)23(21-22-13-4-14-26-21)15-20(24)17-7-11-19(25-2)12-8-17;/h5-12H,3-4,13-15H2,1-2H3;1H
InChIKeySUWCFWHWMGNHGS-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.02
Rot. Bonds6

About 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide

2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide (PubChem CID 45135989) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
PubChem CID45135989
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.CCc1ccc(N(CC(=O)c2ccc(OC)cc2)C2=NCCCS2)cc1
InChIInChI=1S/C21H24N2O2S.BrH/c1-3-16-5-9-18(10-6-16)23(21-22-13-4-14-26-21)15-20(24)17-7-11-19(25-2)12-8-17;/h5-12H,3-4,13-15H2,1-2H3;1H
InChIKeySUWCFWHWMGNHGS-UHFFFAOYSA-N
XLogP5.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methoxyanilino]-1-(4-fluorophenyl)ethanone
CID 5302012
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
CID 45135909
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2,5-dimethoxyanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751163
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]-1-(2,4-dimethylphenyl)ethanone
CID 44788888
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751373
1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide
CID 45132277
4-acetyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(4-ethylphenyl)benzenesulfonamide
CID 1431160
1-(4-chlorophenyl)-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]ethanone
CID 45135434
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857

Frequently Asked Questions

What is the IUPAC name of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide (CID 45135989) is 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide is Br.CCc1ccc(N(CC(=O)c2ccc(OC)cc2)C2=NCCCS2)cc1.
What is the InChIKey of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The InChIKey is SUWCFWHWMGNHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S.BrH/c1-3-16-5-9-18(10-6-16)23(21-22-13-4-14-26-21)15-20(24)17-7-11-19(25-2)12-8-17;/h5-12H,3-4,13-15H2,1-2H3;1H.
What are the key properties of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide has a molecular weight of 449.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 45135989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).