2-bromo-4-methyl-5-nitro-1,3-benzothiazole

C8H5BrN2O2S — CID 54200701

IUPAC2-bromo-4-methyl-5-nitro-1,3-benzothiazole
SMILESCc1c([N+](=O)[O-])ccc2sc(Br)nc12
InChIInChI=1S/C8H5BrN2O2S/c1-4-5(11(12)13)2-3-6-7(4)10-8(9)14-6/h2-3H,1H3
InChIKeyPPAMWULWTCYCGD-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.28
Rot. Bonds1

About 2-bromo-4-methyl-5-nitro-1,3-benzothiazole

2-bromo-4-methyl-5-nitro-1,3-benzothiazole (PubChem CID 54200701) has the molecular formula C8H5BrN2O2S and a molecular weight of 273.11 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-4-methyl-5-nitro-1,3-benzothiazole
PubChem CID54200701
Molecular FormulaC8H5BrN2O2S
Molecular Weight273.11 g/mol
Exact Mass271.93
IUPAC Name2-bromo-4-methyl-5-nitro-1,3-benzothiazole
SMILESCc1c([N+](=O)[O-])ccc2sc(Br)nc12
InChIInChI=1S/C8H5BrN2O2S/c1-4-5(11(12)13)2-3-6-7(4)10-8(9)14-6/h2-3H,1H3
InChIKeyPPAMWULWTCYCGD-UHFFFAOYSA-N
XLogP3.28
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.28
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
2,4,8-trimethyl-7-nitroquinoline
CID 71342477
4-methyl-5-nitro-1H-benzimidazol-2-amine
CID 18400140
6-bromo-2-methyl-3-nitrophenol
CID 130927076
2,7-dimethyl-6-nitro-[1,3]thiazolo[5,4-b]pyridine
CID 145450780
2-chloro-1,4-dimethyl-5-nitrobenzimidazole
CID 168827001
4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 19209985
7-bromo-2-methyl-6-nitro-1-benzothiophene
CID 130805854
2-bromo-4-chloro-5-methyl-1,3-benzothiazole
CID 130063352
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 19210100
4-chloro-8-methyl-7-nitroquinoline
CID 10242674

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-bromo-4-methyl-5-nitro-1,3-benzothiazole (CID 54200701) is 2-bromo-4-methyl-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-4-methyl-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-bromo-4-methyl-5-nitro-1,3-benzothiazole is Cc1c([N+](=O)[O-])ccc2sc(Br)nc12.
What is the InChIKey of 2-bromo-4-methyl-5-nitro-1,3-benzothiazole?
The InChIKey is PPAMWULWTCYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2S/c1-4-5(11(12)13)2-3-6-7(4)10-8(9)14-6/h2-3H,1H3.
What are the key properties of 2-bromo-4-methyl-5-nitro-1,3-benzothiazole?
2-bromo-4-methyl-5-nitro-1,3-benzothiazole has a molecular weight of 273.11 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 54200701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).