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

C20H21BrN2O3S — CID 19218074

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc2sc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)nc12
InChIInChI=1S/C20H21BrN2O3S/c1-20(2,3)13-10-12(21)8-9-14(13)26-11-17(24)22-19-23-18-15(25-4)6-5-7-16(18)27-19/h5-10H,11H2,1-4H3,(H,22,23,24)
InChIKeyFXVPAZGQUZTJLF-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.38
Rot. Bonds5

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

2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19218074) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID19218074
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc2sc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)nc12
InChIInChI=1S/C20H21BrN2O3S/c1-20(2,3)13-10-12(21)8-9-14(13)26-11-17(24)22-19-23-18-15(25-4)6-5-7-16(18)27-19/h5-10H,11H2,1-4H3,(H,22,23,24)
InChIKeyFXVPAZGQUZTJLF-UHFFFAOYSA-N
XLogP5.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214321
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
2-(4-bromo-2-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1184414
2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 19196836
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218417
2-(4-chloro-3-methylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217431
2-(4-acetyl-2-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4799893
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
2-(3-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 51185209
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989482
2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218080
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 19218074) is 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1cccc2sc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)nc12.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FXVPAZGQUZTJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-20(2,3)13-10-12(21)8-9-14(13)26-11-17(24)22-19-23-18-15(25-4)6-5-7-16(18)27-19/h5-10H,11H2,1-4H3,(H,22,23,24).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 449.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19218074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).