2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide

C24H21BrN2O3S — CID 90643025

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C24H21BrN2O3S/c1-14-10-17(25)19(11-15(14)2)26-23(28)13-30-20-9-8-16(12-21(20)29-3)24-27-18-6-4-5-7-22(18)31-24/h4-12H,13H2,1-3H3,(H,26,28)
InChIKeyDFQKOFMDVSNGFW-UHFFFAOYSA-N
MW497.41 g/mol
LogP6.37
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide

2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (PubChem CID 90643025) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
PubChem CID90643025
Molecular FormulaC24H21BrN2O3S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C24H21BrN2O3S/c1-14-10-17(25)19(11-15(14)2)26-23(28)13-30-20-9-8-16(12-21(20)29-3)24-27-18-6-4-5-7-22(18)31-24/h4-12H,13H2,1-3H3,(H,26,28)
InChIKeyDFQKOFMDVSNGFW-UHFFFAOYSA-N
XLogP6.37
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257870
2-(2-methoxyphenoxy)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121024794
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
N-(1,3-benzothiazol-2-yl)-2-(4-bromo-2,5-dimethylphenoxy)acetamide
CID 1253918
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4227017
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (CID 90643025) is 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?
The InChIKey is DFQKOFMDVSNGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-14-10-17(25)19(11-15(14)2)26-23(28)13-30-20-9-8-16(12-21(20)29-3)24-27-18-6-4-5-7-22(18)31-24/h4-12H,13H2,1-3H3,(H,26,28).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide has a molecular weight of 497.41 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is sourced from PubChem (CID 90643025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).