3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione

C13H12FN3OS — CID 106374675

IUPAC3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESCCc1cnc(Cn2c(=S)[nH]c3c(F)cccc32)o1
InChIInChI=1S/C13H12FN3OS/c1-2-8-6-15-11(18-8)7-17-10-5-3-4-9(14)12(10)16-13(17)19/h3-6H,2,7H2,1H3,(H,16,19)
InChIKeyBUPHOSUQGRLHDS-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.44
Rot. Bonds3

About 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione

3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 106374675) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
PubChem CID106374675
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESCCc1cnc(Cn2c(=S)[nH]c3c(F)cccc32)o1
InChIInChI=1S/C13H12FN3OS/c1-2-8-6-15-11(18-8)7-17-10-5-3-4-9(14)12(10)16-13(17)19/h3-6H,2,7H2,1H3,(H,16,19)
InChIKeyBUPHOSUQGRLHDS-UHFFFAOYSA-N
XLogP3.44
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.44
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 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione (CID 106374675) is 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione is CCc1cnc(Cn2c(=S)[nH]c3c(F)cccc32)o1.
What is the InChIKey of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is BUPHOSUQGRLHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-2-8-6-15-11(18-8)7-17-10-5-3-4-9(14)12(10)16-13(17)19/h3-6H,2,7H2,1H3,(H,16,19).
What are the key properties of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 277.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 106374675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).