5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione

C16H15N3O3S — CID 135585521

IUPAC5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(NCn2nc(-c3ccccc3O)oc2=S)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-12-8-6-11(7-9-12)17-10-19-16(23)22-15(18-19)13-4-2-3-5-14(13)20/h2-9,17,20H,10H2,1H3
InChIKeyFWZXPBACALHGQH-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.66
Rot. Bonds5

About 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione

5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 135585521) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID135585521
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(NCn2nc(-c3ccccc3O)oc2=S)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-12-8-6-11(7-9-12)17-10-19-16(23)22-15(18-19)13-4-2-3-5-14(13)20/h2-9,17,20H,10H2,1H3
InChIKeyFWZXPBACALHGQH-UHFFFAOYSA-N
XLogP3.66
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3570730
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
CID 139228041
5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 1238167
1-[(4-methoxyanilino)methyl]indole-2,3-dione
CID 21204155
5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
CID 1035074
[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9244187
3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione
CID 15261906
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 135585521) is 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(NCn2nc(-c3ccccc3O)oc2=S)cc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is FWZXPBACALHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-12-8-6-11(7-9-12)17-10-19-16(23)22-15(18-19)13-4-2-3-5-14(13)20/h2-9,17,20H,10H2,1H3.
What are the key properties of 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 329.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 135585521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).