2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline

C13H8BrN3O2S — CID 19930351

IUPAC2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
SMILESNc1c(Br)cc([N+](=O)[O-])cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8BrN3O2S/c14-9-6-7(17(18)19)5-8(12(9)15)13-16-10-3-1-2-4-11(10)20-13/h1-6H,15H2
InChIKeyFTMYDAGMTWLKMK-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.22
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline

2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline (PubChem CID 19930351) has the molecular formula C13H8BrN3O2S and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
PubChem CID19930351
Molecular FormulaC13H8BrN3O2S
Molecular Weight350.20 g/mol
Exact Mass348.95
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
SMILESNc1c(Br)cc([N+](=O)[O-])cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8BrN3O2S/c14-9-6-7(17(18)19)5-8(12(9)15)13-16-10-3-1-2-4-11(10)20-13/h1-6H,15H2
InChIKeyFTMYDAGMTWLKMK-UHFFFAOYSA-N
XLogP4.22
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline (CID 19930351) is 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline is Nc1c(Br)cc([N+](=O)[O-])cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline?
The InChIKey is FTMYDAGMTWLKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2S/c14-9-6-7(17(18)19)5-8(12(9)15)13-16-10-3-1-2-4-11(10)20-13/h1-6H,15H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline?
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline has a molecular weight of 350.20 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline is sourced from PubChem (CID 19930351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).