2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C21H23BrN2O2S — CID 19214321

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)sc2c1
InChIInChI=1S/C21H23BrN2O2S/c1-12-8-13(2)19-17(9-12)27-20(24-19)23-18(25)11-26-16-7-6-14(22)10-15(16)21(3,4)5/h6-10H,11H2,1-5H3,(H,23,24,25)
InChIKeyCICLXIVMWXNDTO-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.99
Rot. Bonds4

About 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19214321) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID19214321
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)sc2c1
InChIInChI=1S/C21H23BrN2O2S/c1-12-8-13(2)19-17(9-12)27-20(24-19)23-18(25)11-26-16-7-6-14(22)10-15(16)21(3,4)5/h6-10H,11H2,1-5H3,(H,23,24,25)
InChIKeyCICLXIVMWXNDTO-UHFFFAOYSA-N
XLogP5.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214317
2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218074
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 19196836
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 7567738
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17110805
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19214311
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 19214321) is 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1cc(C)c2nc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)sc2c1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CICLXIVMWXNDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-12-8-13(2)19-17(9-12)27-20(24-19)23-18(25)11-26-16-7-6-14(22)10-15(16)21(3,4)5/h6-10H,11H2,1-5H3,(H,23,24,25).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 447.40 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).