2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide

C19H20Br2N2O3S — CID 45123587

IUPAC2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCS2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C19H19BrN2O3S.BrH/c1-24-17-8-3-13(11-18(17)25-2)16(23)12-22(19-21-9-10-26-19)15-6-4-14(20)5-7-15;/h3-8,11H,9-10,12H2,1-2H3;1H
InChIKeyQMIHYPUXBMEZFK-UHFFFAOYSA-N
MW516.26 g/mol
LogP4.84
Rot. Bonds6

About 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide

2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide (PubChem CID 45123587) has the molecular formula C19H20Br2N2O3S and a molecular weight of 516.26 g/mol. Its IUPAC name is 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
PubChem CID45123587
Molecular FormulaC19H20Br2N2O3S
Molecular Weight516.26 g/mol
Exact Mass513.96
IUPAC Name2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCS2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C19H19BrN2O3S.BrH/c1-24-17-8-3-13(11-18(17)25-2)16(23)12-22(19-21-9-10-26-19)15-6-4-14(20)5-7-15;/h3-8,11H,9-10,12H2,1-2H3;1H
InChIKeyQMIHYPUXBMEZFK-UHFFFAOYSA-N
XLogP4.84
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
CID 45135909
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 4751711
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]-1-(2,4-dimethylphenyl)ethanone
CID 44788888
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45135989
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2,5-dimethoxyanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751163
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136201
1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136234
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135900
1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone
CID 4751370
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-3-methylanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751114
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide (CID 45123587) is 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide is Br.COc1ccc(C(=O)CN(C2=NCCS2)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
The InChIKey is QMIHYPUXBMEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S.BrH/c1-24-17-8-3-13(11-18(17)25-2)16(23)12-22(19-21-9-10-26-19)15-6-4-14(20)5-7-15;/h3-8,11H,9-10,12H2,1-2H3;1H.
What are the key properties of 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide has a molecular weight of 516.26 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 45123587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).