2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide

C21H23BrN2O3S — CID 19219783

IUPAC2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCCCOc1ccc2nc(NC(=O)COc3ccc(Br)cc3CC)sc2c1
InChIInChI=1S/C21H23BrN2O3S/c1-3-5-10-26-16-7-8-17-19(12-16)28-21(23-17)24-20(25)13-27-18-9-6-15(22)11-14(18)4-2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,23,24,25)
InChIKeyVYLOXOWLMRIYDJ-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.82
Rot. Bonds9

About 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide

2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19219783) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID19219783
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCCCOc1ccc2nc(NC(=O)COc3ccc(Br)cc3CC)sc2c1
InChIInChI=1S/C21H23BrN2O3S/c1-3-5-10-26-16-7-8-17-19(12-16)28-21(23-17)24-20(25)13-27-18-9-6-15(22)11-14(18)4-2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,23,24,25)
InChIKeyVYLOXOWLMRIYDJ-UHFFFAOYSA-N
XLogP5.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 19218142
2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213758
2-(2-methylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213777
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
CID 19210040
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43952170
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
2-(4-bromo-2-ethylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19202963
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
CID 4733411

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide (CID 19219783) is 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide is CCCCOc1ccc2nc(NC(=O)COc3ccc(Br)cc3CC)sc2c1.
What is the InChIKey of 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VYLOXOWLMRIYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-3-5-10-26-16-7-8-17-19(12-16)28-21(23-17)24-20(25)13-27-18-9-6-15(22)11-14(18)4-2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 463.40 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19219783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).