2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole

C15H9BrN2O2S — CID 8860702

IUPAC2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C15H9BrN2O2S/c16-11-7-5-10(9-13(11)18(19)20)6-8-15-17-12-3-1-2-4-14(12)21-15/h1-9H/b8-6+
InChIKeyGGYWERNNKSGRTM-SOFGYWHQSA-N
MW361.22 g/mol
LogP5.14
Rot. Bonds3

About 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole (PubChem CID 8860702) has the molecular formula C15H9BrN2O2S and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
PubChem CID8860702
Molecular FormulaC15H9BrN2O2S
Molecular Weight361.22 g/mol
Exact Mass359.96
IUPAC Name2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C15H9BrN2O2S/c16-11-7-5-10(9-13(11)18(19)20)6-8-15-17-12-3-1-2-4-14(12)21-15/h1-9H/b8-6+
InChIKeyGGYWERNNKSGRTM-SOFGYWHQSA-N
XLogP5.14
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.22
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
CID 2832836
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
CID 6184620
2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
CID 52683191
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
CID 71885513
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole (CID 8860702) is 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1Br.
What is the InChIKey of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is GGYWERNNKSGRTM-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H9BrN2O2S/c16-11-7-5-10(9-13(11)18(19)20)6-8-15-17-12-3-1-2-4-14(12)21-15/h1-9H/b8-6+.
What are the key properties of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 361.22 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 8860702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).