5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole

C12H13BrN2O3S — CID 63205058

IUPAC5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
SMILESCOCC(Br)Cc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3S/c1-7-14-10-4-8(3-9(13)6-18-2)11(15(16)17)5-12(10)19-7/h4-5,9H,3,6H2,1-2H3
InChIKeyQBHINCMZBJIVGJ-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.47
Rot. Bonds5

About 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole

5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole (PubChem CID 63205058) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
PubChem CID63205058
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
SMILESCOCC(Br)Cc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3S/c1-7-14-10-4-8(3-9(13)6-18-2)11(15(16)17)5-12(10)19-7/h4-5,9H,3,6H2,1-2H3
InChIKeyQBHINCMZBJIVGJ-UHFFFAOYSA-N
XLogP3.47
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole (CID 63205058) is 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole is COCC(Br)Cc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole?
The InChIKey is QBHINCMZBJIVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-7-14-10-4-8(3-9(13)6-18-2)11(15(16)17)5-12(10)19-7/h4-5,9H,3,6H2,1-2H3.
What are the key properties of 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole?
5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole has a molecular weight of 345.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 63205058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).