5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione

C16H11N3O3S — CID 3033780

IUPAC5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccc(-c3nc4ccccc4o3)cc2)o1
InChIInChI=1S/C16H11N3O3S/c23-16-19-18-14(22-16)9-20-11-7-5-10(6-8-11)15-17-12-3-1-2-4-13(12)21-15/h1-8H,9H2,(H,19,23)
InChIKeyGYBBMXSOLNGVNU-UHFFFAOYSA-N
MW325.35 g/mol
LogP4.12
Rot. Bonds4

About 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione

5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3033780) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3033780
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccc(-c3nc4ccccc4o3)cc2)o1
InChIInChI=1S/C16H11N3O3S/c23-16-19-18-14(22-16)9-20-11-7-5-10(6-8-11)15-17-12-3-1-2-4-13(12)21-15/h1-8H,9H2,(H,19,23)
InChIKeyGYBBMXSOLNGVNU-UHFFFAOYSA-N
XLogP4.12
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
2-[4-[(4-ethenylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 58943106
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenoxy]phenyl]methanol
CID 58057288
2-[4-[(4-fluorophenyl)methyl]phenyl]-1,3-benzoxazole
CID 171736377
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride
CID 18986064
5-methyl-2-(4-phenylmethoxyphenyl)-1,3-benzoxazole;2-methylpropane
CID 90914876
2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole
CID 154207991
bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone
CID 70603741

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione (CID 3033780) is 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(COc2ccc(-c3nc4ccccc4o3)cc2)o1.
What is the InChIKey of 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is GYBBMXSOLNGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c23-16-19-18-14(22-16)9-20-11-7-5-10(6-8-11)15-17-12-3-1-2-4-13(12)21-15/h1-8H,9H2,(H,19,23).
What are the key properties of 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 325.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3033780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).