N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide

C16H13BrN2O3S — CID 43989482

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)Nc2nc3c(Br)cccc3s2)c1
InChIInChI=1S/C16H13BrN2O3S/c1-21-10-4-2-5-11(8-10)22-9-14(20)18-16-19-15-12(17)6-3-7-13(15)23-16/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyXIPNAHUJUHYHBZ-UHFFFAOYSA-N
MW393.26 g/mol
LogP4.08
Rot. Bonds5

About N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide

N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide (PubChem CID 43989482) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
PubChem CID43989482
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)Nc2nc3c(Br)cccc3s2)c1
InChIInChI=1S/C16H13BrN2O3S/c1-21-10-4-2-5-11(8-10)22-9-14(20)18-16-19-15-12(17)6-3-7-13(15)23-16/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyXIPNAHUJUHYHBZ-UHFFFAOYSA-N
XLogP4.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7203050
N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
CID 43989383
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857
2-(4-chloro-3-methylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217431
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 84559858
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4126701
2-(3,4-dimethylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 53269358
2-(3-methoxyphenoxy)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)acetamide
CID 90601766
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide (CID 43989482) is N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)Nc2nc3c(Br)cccc3s2)c1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide?
The InChIKey is XIPNAHUJUHYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-21-10-4-2-5-11(8-10)22-9-14(20)18-16-19-15-12(17)6-3-7-13(15)23-16/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide has a molecular weight of 393.26 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 43989482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).