N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine

C14H8BrN3O2S — CID 2832836

IUPACN-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cc(C=Nc2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C14H8BrN3O2S/c15-10-6-5-9(7-12(10)18(19)20)8-16-14-17-11-3-1-2-4-13(11)21-14/h1-8H
InChIKeyHIKRZJFCJGBFDE-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.72
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine

N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine (PubChem CID 2832836) has the molecular formula C14H8BrN3O2S and a molecular weight of 362.21 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
PubChem CID2832836
Molecular FormulaC14H8BrN3O2S
Molecular Weight362.21 g/mol
Exact Mass360.95
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cc(C=Nc2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C14H8BrN3O2S/c15-10-6-5-9(7-12(10)18(19)20)8-16-14-17-11-3-1-2-4-13(11)21-14/h1-8H
InChIKeyHIKRZJFCJGBFDE-UHFFFAOYSA-N
XLogP4.72
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154
N-[(4-bromo-3-nitrophenyl)methylideneamino]pyridin-2-amine
CID 84888865
4-bromo-3-nitrobenzaldehyde
CID 808792
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
CID 3502572

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine (CID 2832836) is N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine is O=[N+]([O-])c1cc(C=Nc2nc3ccccc3s2)ccc1Br.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine?
The InChIKey is HIKRZJFCJGBFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O2S/c15-10-6-5-9(7-12(10)18(19)20)8-16-14-17-11-3-1-2-4-13(11)21-14/h1-8H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine?
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine has a molecular weight of 362.21 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine is sourced from PubChem (CID 2832836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).