1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide

C19H21BrN2O3S — CID 19234227

IUPAC1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide
SMILESBr.CCOc1ccc(C(=O)C(C)Nc2nc3c(OC)cccc3s2)cc1
InChIInChI=1S/C19H20N2O3S.BrH/c1-4-24-14-10-8-13(9-11-14)18(22)12(2)20-19-21-17-15(23-3)6-5-7-16(17)25-19;/h5-12H,4H2,1-3H3,(H,20,21);1H
InChIKeyKXRQHOLZGRGSCW-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.96
Rot. Bonds7

About 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide

1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide (PubChem CID 19234227) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide
PubChem CID19234227
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide
SMILESBr.CCOc1ccc(C(=O)C(C)Nc2nc3c(OC)cccc3s2)cc1
InChIInChI=1S/C19H20N2O3S.BrH/c1-4-24-14-10-8-13(9-11-14)18(22)12(2)20-19-21-17-15(23-3)6-5-7-16(17)25-19;/h5-12H,4H2,1-3H3,(H,20,21);1H
InChIKeyKXRQHOLZGRGSCW-UHFFFAOYSA-N
XLogP4.96
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide with MolForge

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Related Compounds

4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55943486
1-(4-ethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080246
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
2-(4-ethoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938538
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
4-fluoro-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105534
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one
CID 19213635
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4126701
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
CID 19234240

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide (CID 19234227) is 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide is Br.CCOc1ccc(C(=O)C(C)Nc2nc3c(OC)cccc3s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide?
The InChIKey is KXRQHOLZGRGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.BrH/c1-4-24-14-10-8-13(9-11-14)18(22)12(2)20-19-21-17-15(23-3)6-5-7-16(17)25-19;/h5-12H,4H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide?
1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide has a molecular weight of 437.36 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide is sourced from PubChem (CID 19234227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).