N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C13H8BrN3O4S — CID 72548265

IUPACN-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Br)c1
InChIInChI=1S/C13H8BrN3O4S/c14-8-2-1-3-9(6-8)15-13-11-5-4-10(17(18)19)7-12(11)22(20,21)16-13/h1-7H,(H,15,16)
InChIKeySHUUNPSCBHSWDW-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.92
Rot. Bonds2

About N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 72548265) has the molecular formula C13H8BrN3O4S and a molecular weight of 382.20 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID72548265
Molecular FormulaC13H8BrN3O4S
Molecular Weight382.20 g/mol
Exact Mass380.94
IUPAC NameN-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Br)c1
InChIInChI=1S/C13H8BrN3O4S/c14-8-2-1-3-9(6-8)15-13-11-5-4-10(17(18)19)7-12(11)22(20,21)16-13/h1-7H,(H,15,16)
InChIKeySHUUNPSCBHSWDW-UHFFFAOYSA-N
XLogP2.92
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
CID 90643930
N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643931
6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
CID 90643932
N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
N-(3-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 716640
N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2883254
HIF-2|A agonist 2
CID 164617432
N-(2-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 4690153
N-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 716632
N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine
CID 156781449
N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 734899

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 72548265) is N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is SHUUNPSCBHSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O4S/c14-8-2-1-3-9(6-8)15-13-11-5-4-10(17(18)19)7-12(11)22(20,21)16-13/h1-7H,(H,15,16).
What are the key properties of N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 382.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 72548265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).