2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole

C16H10BrN3O2S — CID 19209671

IUPAC2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
SMILESCc1c(-c2ccc(Br)cc2)nc2sc3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C16H10BrN3O2S/c1-9-15(10-2-4-11(17)5-3-10)18-16-19(9)13-7-6-12(20(21)22)8-14(13)23-16/h2-8H,1H3
InChIKeyBFJPQZBHKWHBQY-UHFFFAOYSA-N
MW388.25 g/mol
LogP5.20
Rot. Bonds2

About 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole

2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole (PubChem CID 19209671) has the molecular formula C16H10BrN3O2S and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
PubChem CID19209671
Molecular FormulaC16H10BrN3O2S
Molecular Weight388.25 g/mol
Exact Mass386.97
IUPAC Name2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
SMILESCc1c(-c2ccc(Br)cc2)nc2sc3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C16H10BrN3O2S/c1-9-15(10-2-4-11(17)5-3-10)18-16-19(9)13-7-6-12(20(21)22)8-14(13)23-16/h2-8H,1H3
InChIKeyBFJPQZBHKWHBQY-UHFFFAOYSA-N
XLogP5.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011
1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole
CID 46855990
6-ethoxy-2-(4-ethoxyphenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209649
2-(4-bromophenyl)-1-ethyl-6-methylsulfonylimidazo[2,1-b][1,3]benzothiazole
CID 19209784
2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878469
6-ethoxy-2-(4-fluorophenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209642
propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036120
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
2-(4-ethoxyphenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209596
6-bromo-8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 83168312
1-bromo-4-nitrobenzene;ethane
CID 91498714
2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole (CID 19209671) is 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole is Cc1c(-c2ccc(Br)cc2)nc2sc3cc([N+](=O)[O-])ccc3n12.
What is the InChIKey of 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is BFJPQZBHKWHBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S/c1-9-15(10-2-4-11(17)5-3-10)18-16-19(9)13-7-6-12(20(21)22)8-14(13)23-16/h2-8H,1H3.
What are the key properties of 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole?
2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 388.25 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 19209671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).