1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide

C19H20BrClN2OS — CID 45135269

IUPAC1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide
SMILESBr.CC1(C)CSC(N(CC(=O)c2ccc(Cl)cc2)c2ccccc2)=N1
InChIInChI=1S/C19H19ClN2OS.BrH/c1-19(2)13-24-18(21-19)22(16-6-4-3-5-7-16)12-17(23)14-8-10-15(20)11-9-14;/h3-11H,12-13H2,1-2H3;1H
InChIKeyREEMKTMYJUGCDP-UHFFFAOYSA-N
MW439.81 g/mol
LogP5.49
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide

1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide (PubChem CID 45135269) has the molecular formula C19H20BrClN2OS and a molecular weight of 439.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide
PubChem CID45135269
Molecular FormulaC19H20BrClN2OS
Molecular Weight439.81 g/mol
Exact Mass438.02
IUPAC Name1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide
SMILESBr.CC1(C)CSC(N(CC(=O)c2ccc(Cl)cc2)c2ccccc2)=N1
InChIInChI=1S/C19H19ClN2OS.BrH/c1-19(2)13-24-18(21-19)22(16-6-4-3-5-7-16)12-17(23)14-8-10-15(20)11-9-14;/h3-11H,12-13H2,1-2H3;1H
InChIKeyREEMKTMYJUGCDP-UHFFFAOYSA-N
XLogP5.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]ethanone
CID 45135434
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 45135436
1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone
CID 4751370
1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
CID 35754570
2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide
CID 45136118
1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135935
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
2-(4-chlorophenyl)-N-methyl-2-oxo-N-phenylacetamide
CID 13109495
1-(4-hydroxyphenyl)-2-(N-[2-(4-hydroxyphenyl)-2-oxoethyl]anilino)ethanone
CID 53440375
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide (CID 45135269) is 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide is Br.CC1(C)CSC(N(CC(=O)c2ccc(Cl)cc2)c2ccccc2)=N1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide?
The InChIKey is REEMKTMYJUGCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS.BrH/c1-19(2)13-24-18(21-19)22(16-6-4-3-5-7-16)12-17(23)14-8-10-15(20)11-9-14;/h3-11H,12-13H2,1-2H3;1H.
What are the key properties of 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide?
1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide has a molecular weight of 439.81 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)anilino)ethanone;hydrobromide is sourced from PubChem (CID 45135269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).