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

C17H10BrN3O3S — CID 41235361

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2c(Br)cccc2s1
InChIInChI=1S/C17H10BrN3O3S/c18-11-6-3-7-12-14(11)20-17(25-12)19-13(22)8-21-15(23)9-4-1-2-5-10(9)16(21)24/h1-7H,8H2,(H,19,20,22)
InChIKeyFKEAFLQKURBSRQ-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.29
Rot. Bonds3

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

N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 41235361) has the molecular formula C17H10BrN3O3S and a molecular weight of 416.26 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID41235361
Molecular FormulaC17H10BrN3O3S
Molecular Weight416.26 g/mol
Exact Mass414.96
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2c(Br)cccc2s1
InChIInChI=1S/C17H10BrN3O3S/c18-11-6-3-7-12-14(11)20-17(25-12)19-13(22)8-21-15(23)9-4-1-2-5-10(9)16(21)24/h1-7H,8H2,(H,19,20,22)
InChIKeyFKEAFLQKURBSRQ-UHFFFAOYSA-N
XLogP3.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 4092896
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-bromo-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7203050
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
2-(1,3-dioxoisoindol-2-yl)-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 7202868
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 18135694
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422977
N-(4-bromo-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 7202712
1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 121080985
N-(4-bromo-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7189855
N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989482

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 41235361) is N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2c(Br)cccc2s1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is FKEAFLQKURBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O3S/c18-11-6-3-7-12-14(11)20-17(25-12)19-13(22)8-21-15(23)9-4-1-2-5-10(9)16(21)24/h1-7H,8H2,(H,19,20,22).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 416.26 g/mol, XLogP of 3.29, 3 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-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 41235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).