2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C18H15BrN2O5S2 — CID 55386561

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Cc3cc4c(cc3Br)OCCO4)sc2c1
InChIInChI=1S/C18H15BrN2O5S2/c1-28(23,24)11-2-3-13-16(8-11)27-18(20-13)21-17(22)7-10-6-14-15(9-12(10)19)26-5-4-25-14/h2-3,6,8-9H,4-5,7H2,1H3,(H,20,21,22)
InChIKeyNJIXIPFFOGKRFQ-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.41
Rot. Bonds4

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 55386561) has the molecular formula C18H15BrN2O5S2 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID55386561
Molecular FormulaC18H15BrN2O5S2
Molecular Weight483.37 g/mol
Exact Mass481.96
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Cc3cc4c(cc3Br)OCCO4)sc2c1
InChIInChI=1S/C18H15BrN2O5S2/c1-28(23,24)11-2-3-13-16(8-11)27-18(20-13)21-17(22)7-10-6-14-15(9-12(10)19)26-5-4-25-14/h2-3,6,8-9H,4-5,7H2,1H3,(H,20,21,22)
InChIKeyNJIXIPFFOGKRFQ-UHFFFAOYSA-N
XLogP3.41
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 110675287
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 108787666
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
2-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666779
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 51861771
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
2-(3-chloro-2-ethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167905816

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 55386561) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cc4c(cc3Br)OCCO4)sc2c1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NJIXIPFFOGKRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5S2/c1-28(23,24)11-2-3-13-16(8-11)27-18(20-13)21-17(22)7-10-6-14-15(9-12(10)19)26-5-4-25-14/h2-3,6,8-9H,4-5,7H2,1H3,(H,20,21,22).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 483.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 55386561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).