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

C15H12N4O4S — CID 3041658

IUPAC5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cccc(NCn2nc(-c3ccccc3O)oc2=S)c1
InChIInChI=1S/C15H12N4O4S/c20-13-7-2-1-6-12(13)14-17-18(15(24)23-14)9-16-10-4-3-5-11(8-10)19(21)22/h1-8,16,20H,9H2
InChIKeyKHBDLFWIQXKYKK-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.56
Rot. Bonds5

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

5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 3041658) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID3041658
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cccc(NCn2nc(-c3ccccc3O)oc2=S)c1
InChIInChI=1S/C15H12N4O4S/c20-13-7-2-1-6-12(13)14-17-18(15(24)23-14)9-16-10-4-3-5-11(8-10)19(21)22/h1-8,16,20H,9H2
InChIKeyKHBDLFWIQXKYKK-UHFFFAOYSA-N
XLogP3.56
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9193535
3-(3-nitroanilino)propan-1-ol
CID 13409919
1-(3-nitroanilino)propan-2-one
CID 141021170
3-(3-nitroanilino)propanoic acid
CID 3428930
1-(3-nitroanilino)propan-2-ol
CID 43500225
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 3041658) is 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1cccc(NCn2nc(-c3ccccc3O)oc2=S)c1.
What is the InChIKey of 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is KHBDLFWIQXKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-13-7-2-1-6-12(13)14-17-18(15(24)23-14)9-16-10-4-3-5-11(8-10)19(21)22/h1-8,16,20H,9H2.
What are the key properties of 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 344.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3041658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).