2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide

C21H22BrClN2O2S — CID 53269114

IUPAC2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCCC(C)c1ccc2nc(NC(=O)COc3cc(C)c(Cl)c(C)c3Br)sc2c1
InChIInChI=1S/C21H22BrClN2O2S/c1-5-11(2)14-6-7-15-17(9-14)28-21(24-15)25-18(26)10-27-16-8-12(3)20(23)13(4)19(16)22/h6-9,11H,5,10H2,1-4H3,(H,24,25,26)
InChIKeyRIRJFRUGBTVPGD-UHFFFAOYSA-N
MW481.84 g/mol
LogP6.86
Rot. Bonds6

About 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 53269114) has the molecular formula C21H22BrClN2O2S and a molecular weight of 481.84 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
PubChem CID53269114
Molecular FormulaC21H22BrClN2O2S
Molecular Weight481.84 g/mol
Exact Mass480.03
IUPAC Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCCC(C)c1ccc2nc(NC(=O)COc3cc(C)c(Cl)c(C)c3Br)sc2c1
InChIInChI=1S/C21H22BrClN2O2S/c1-5-11(2)14-6-7-15-17(9-14)28-21(24-15)25-18(26)10-27-16-8-12(3)20(23)13(4)19(16)22/h6-9,11H,5,10H2,1-4H3,(H,24,25,26)
InChIKeyRIRJFRUGBTVPGD-UHFFFAOYSA-N
XLogP6.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 53269143
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 53269191
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 46742320
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22778343
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203207
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19202995
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19202324
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
N-(1,3-benzothiazol-2-yl)-2-(4-bromo-2,5-dimethylphenoxy)acetamide
CID 1253918

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide (CID 53269114) is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide is CCC(C)c1ccc2nc(NC(=O)COc3cc(C)c(Cl)c(C)c3Br)sc2c1.
What is the InChIKey of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is RIRJFRUGBTVPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O2S/c1-5-11(2)14-6-7-15-17(9-14)28-21(24-15)25-18(26)10-27-16-8-12(3)20(23)13(4)19(16)22/h6-9,11H,5,10H2,1-4H3,(H,24,25,26).
What are the key properties of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 481.84 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 53269114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).