6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione

C11H7BrFN3OS — CID 81178507

IUPAC6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2Cc1ccon1
InChIInChI=1S/C11H7BrFN3OS/c12-7-3-9-10(4-8(7)13)16(11(18)14-9)5-6-1-2-17-15-6/h1-4H,5H2,(H,14,18)
InChIKeyDWTRDFNYJWANHO-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.64
Rot. Bonds2

About 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 81178507) has the molecular formula C11H7BrFN3OS and a molecular weight of 328.17 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID81178507
Molecular FormulaC11H7BrFN3OS
Molecular Weight328.17 g/mol
Exact Mass326.95
IUPAC Name6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2Cc1ccon1
InChIInChI=1S/C11H7BrFN3OS/c12-7-3-9-10(4-8(7)13)16(11(18)14-9)5-6-1-2-17-15-6/h1-4H,5H2,(H,14,18)
InChIKeyDWTRDFNYJWANHO-UHFFFAOYSA-N
XLogP3.64
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 81178507) is 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2Cc1ccon1.
What is the InChIKey of 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is DWTRDFNYJWANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3OS/c12-7-3-9-10(4-8(7)13)16(11(18)14-9)5-6-1-2-17-15-6/h1-4H,5H2,(H,14,18).
What are the key properties of 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 328.17 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 81178507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).