N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C13H8Br2N2O2S — CID 164617432

IUPACN-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21
InChIInChI=1S/C13H8Br2N2O2S/c14-8-5-9(15)7-10(6-8)16-13-11-3-1-2-4-12(11)20(18,19)17-13/h1-7H,(H,16,17)
InChIKeyNYIUNIQAWCQVNX-UHFFFAOYSA-N
MW416.09 g/mol
LogP3.77
Rot. Bonds1

About N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 164617432) has the molecular formula C13H8Br2N2O2S and a molecular weight of 416.09 g/mol. Its IUPAC name is N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID164617432
Molecular FormulaC13H8Br2N2O2S
Molecular Weight416.09 g/mol
Exact Mass413.87
IUPAC NameN-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21
InChIInChI=1S/C13H8Br2N2O2S/c14-8-5-9(15)7-10(6-8)16-13-11-3-1-2-4-12(11)20(18,19)17-13/h1-7H,(H,16,17)
InChIKeyNYIUNIQAWCQVNX-UHFFFAOYSA-N
XLogP3.77
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 164617432) is N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21.
What is the InChIKey of N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is NYIUNIQAWCQVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O2S/c14-8-5-9(15)7-10(6-8)16-13-11-3-1-2-4-12(11)20(18,19)17-13/h1-7H,(H,16,17).
What are the key properties of N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 416.09 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 164617432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).