2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide

C22H25BrN2O2S — CID 19210040

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCCCc1ccc2nc(NC(=O)COc3ccc(Br)cc3C(C)C)sc2c1
InChIInChI=1S/C22H25BrN2O2S/c1-4-5-6-15-7-9-18-20(11-15)28-22(24-18)25-21(26)13-27-19-10-8-16(23)12-17(19)14(2)3/h7-12,14H,4-6,13H2,1-3H3,(H,24,25,26)
InChIKeyVLYYWYKETGONLZ-UHFFFAOYSA-N
MW461.43 g/mol
LogP6.54
Rot. Bonds8

About 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide

2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19210040) has the molecular formula C22H25BrN2O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID19210040
Molecular FormulaC22H25BrN2O2S
Molecular Weight461.43 g/mol
Exact Mass460.08
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCCCc1ccc2nc(NC(=O)COc3ccc(Br)cc3C(C)C)sc2c1
InChIInChI=1S/C22H25BrN2O2S/c1-4-5-6-15-7-9-18-20(11-15)28-22(24-18)25-21(26)13-27-19-10-8-16(23)12-17(19)14(2)3/h7-12,14H,4-6,13H2,1-3H3,(H,24,25,26)
InChIKeyVLYYWYKETGONLZ-UHFFFAOYSA-N
XLogP6.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19202324
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19210029
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243
2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19219783
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6287988
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 19202937
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 53269143
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide (CID 19210040) is 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide is CCCCc1ccc2nc(NC(=O)COc3ccc(Br)cc3C(C)C)sc2c1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VLYYWYKETGONLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2S/c1-4-5-6-15-7-9-18-20(11-15)28-22(24-18)25-21(26)13-27-19-10-8-16(23)12-17(19)14(2)3/h7-12,14H,4-6,13H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 461.43 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19210040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).