2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole

C12H6BrF3N4O2S — CID 167783918

IUPAC2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1cn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(Br)n1
InChIInChI=1S/C12H6BrF3N4O2S/c13-11-18-9(20(21)22)4-19(11)5-10-17-7-3-6(12(14,15)16)1-2-8(7)23-10/h1-4H,5H2
InChIKeyUUTVAVFVCADEIJ-UHFFFAOYSA-N
MW407.17 g/mol
LogP4.23
Rot. Bonds3

About 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole

2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 167783918) has the molecular formula C12H6BrF3N4O2S and a molecular weight of 407.17 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID167783918
Molecular FormulaC12H6BrF3N4O2S
Molecular Weight407.17 g/mol
Exact Mass405.93
IUPAC Name2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1cn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(Br)n1
InChIInChI=1S/C12H6BrF3N4O2S/c13-11-18-9(20(21)22)4-19(11)5-10-17-7-3-6(12(14,15)16)1-2-8(7)23-10/h1-4H,5H2
InChIKeyUUTVAVFVCADEIJ-UHFFFAOYSA-N
XLogP4.23
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole (CID 167783918) is 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole is O=[N+]([O-])c1cn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(Br)n1.
What is the InChIKey of 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is UUTVAVFVCADEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N4O2S/c13-11-18-9(20(21)22)4-19(11)5-10-17-7-3-6(12(14,15)16)1-2-8(7)23-10/h1-4H,5H2.
What are the key properties of 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole?
2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 407.17 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 167783918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).