5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione

C21H16ClN3OS — CID 3104624

IUPAC5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16ClN3OS/c22-19-14-8-7-13-18(19)20-23-25(21(27)26-20)15-24(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyNTBKKTMHOWENPI-UHFFFAOYSA-N
MW393.90 g/mol
LogP6.32
Rot. Bonds5

About 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione

5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 3104624) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID3104624
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16ClN3OS/c22-19-14-8-7-13-18(19)20-23-25(21(27)26-20)15-24(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyNTBKKTMHOWENPI-UHFFFAOYSA-N
XLogP6.32
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 3104624) is 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Cl)nn1CN(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NTBKKTMHOWENPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-19-14-8-7-13-18(19)20-23-25(21(27)26-20)15-24(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 393.90 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).