2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide

C19H21BrN2O2S — CID 19234240

IUPAC2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
SMILESBr.CCOc1cccc2sc(NCC(=O)c3ccc(CC)cc3)nc12
InChIInChI=1S/C19H20N2O2S.BrH/c1-3-13-8-10-14(11-9-13)15(22)12-20-19-21-18-16(23-4-2)6-5-7-17(18)24-19;/h5-11H,3-4,12H2,1-2H3,(H,20,21);1H
InChIKeyCMSGDSMAZNYRSU-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.13
Rot. Bonds7

About 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide

2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide (PubChem CID 19234240) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
PubChem CID19234240
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
SMILESBr.CCOc1cccc2sc(NCC(=O)c3ccc(CC)cc3)nc12
InChIInChI=1S/C19H20N2O2S.BrH/c1-3-13-8-10-14(11-9-13)15(22)12-20-19-21-18-16(23-4-2)6-5-7-17(18)24-19;/h5-11H,3-4,12H2,1-2H3,(H,20,21);1H
InChIKeyCMSGDSMAZNYRSU-UHFFFAOYSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone
CID 19214437
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 19234250
1-(2,4-dimethylphenyl)-2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 19214458
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19214376
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4126701
2-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 5185443
N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 958996
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
2-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3431686
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107552

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide (CID 19234240) is 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide is Br.CCOc1cccc2sc(NCC(=O)c3ccc(CC)cc3)nc12.
What is the InChIKey of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide?
The InChIKey is CMSGDSMAZNYRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S.BrH/c1-3-13-8-10-14(11-9-13)15(22)12-20-19-21-18-16(23-4-2)6-5-7-17(18)24-19;/h5-11H,3-4,12H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide?
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide has a molecular weight of 421.36 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 19234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).