2-bromo-4-chloro-6-nitro-1,3-benzothiazole

C7H2BrClN2O2S — CID 24728965

IUPAC2-bromo-4-chloro-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(Cl)c2nc(Br)sc2c1
InChIInChI=1S/C7H2BrClN2O2S/c8-7-10-6-4(9)1-3(11(12)13)2-5(6)14-7/h1-2H
InChIKeyYZCNXKBDHKODOA-UHFFFAOYSA-N
MW293.53 g/mol
LogP3.62
Rot. Bonds1

About 2-bromo-4-chloro-6-nitro-1,3-benzothiazole

2-bromo-4-chloro-6-nitro-1,3-benzothiazole (PubChem CID 24728965) has the molecular formula C7H2BrClN2O2S and a molecular weight of 293.53 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-4-chloro-6-nitro-1,3-benzothiazole
PubChem CID24728965
Molecular FormulaC7H2BrClN2O2S
Molecular Weight293.53 g/mol
Exact Mass291.87
IUPAC Name2-bromo-4-chloro-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(Cl)c2nc(Br)sc2c1
InChIInChI=1S/C7H2BrClN2O2S/c8-7-10-6-4(9)1-3(11(12)13)2-5(6)14-7/h1-2H
InChIKeyYZCNXKBDHKODOA-UHFFFAOYSA-N
XLogP3.62
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.53
LogP ≤ 53.62
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-bromo-4-methyl-6-nitro-1,3-benzothiazole
CID 167154176
azane;2,4-dimethyl-6-nitro-1,3-benzothiazole
CID 154945938
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
2,8-dichloro-3-(chloromethyl)-6-nitroquinoline
CID 63232149
8-bromo-2-chloro-6-nitroquinoline
CID 170331788
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
(2-bromo-3-chloro-5-nitrophenyl)methanamine
CID 171013968
2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
CID 90998674
1-chloro-3-nitronaphthalene
CID 13462997
5-bromo-3-chloro-2-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 103583685
8-chloro-N,3-diethyl-6-nitroquinolin-2-amine
CID 63232474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-bromo-4-chloro-6-nitro-1,3-benzothiazole (CID 24728965) is 2-bromo-4-chloro-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-4-chloro-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-bromo-4-chloro-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1cc(Cl)c2nc(Br)sc2c1.
What is the InChIKey of 2-bromo-4-chloro-6-nitro-1,3-benzothiazole?
The InChIKey is YZCNXKBDHKODOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClN2O2S/c8-7-10-6-4(9)1-3(11(12)13)2-5(6)14-7/h1-2H.
What are the key properties of 2-bromo-4-chloro-6-nitro-1,3-benzothiazole?
2-bromo-4-chloro-6-nitro-1,3-benzothiazole has a molecular weight of 293.53 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 24728965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).