2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C16H13BrN2O3S2 — CID 2059533

IUPAC2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C16H13BrN2O3S2/c1-24(21,22)12-6-7-13-14(9-12)23-16(18-13)19-15(20)8-10-2-4-11(17)5-3-10/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyCRKMGTFXFLAMJK-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.64
Rot. Bonds4

About 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2059533) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID2059533
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Name2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C16H13BrN2O3S2/c1-24(21,22)12-6-7-13-14(9-12)23-16(18-13)19-15(20)8-10-2-4-11(17)5-3-10/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyCRKMGTFXFLAMJK-UHFFFAOYSA-N
XLogP3.64
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 55386561
2-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666779
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 110675287
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
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-propylphenoxy)acetamide
CID 1190284
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 2059533) is 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(Br)cc3)sc2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CRKMGTFXFLAMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-24(21,22)12-6-7-13-14(9-12)23-16(18-13)19-15(20)8-10-2-4-11(17)5-3-10/h2-7,9H,8H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 425.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2059533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).