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

C15H12ClN3O2S — CID 3072664

IUPAC3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccccc1-c1nn(CNc2cccc(Cl)c2)c(=S)o1
InChIInChI=1S/C15H12ClN3O2S/c16-10-4-3-5-11(8-10)17-9-19-15(22)21-14(18-19)12-6-1-2-7-13(12)20/h1-8,17,20H,9H2
InChIKeyNVPJDYROQRMSQZ-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.30
Rot. Bonds4

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

3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 3072664) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID3072664
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccccc1-c1nn(CNc2cccc(Cl)c2)c(=S)o1
InChIInChI=1S/C15H12ClN3O2S/c16-10-4-3-5-11(8-10)17-9-19-15(22)21-14(18-19)12-6-1-2-7-13(12)20/h1-8,17,20H,9H2
InChIKeyNVPJDYROQRMSQZ-UHFFFAOYSA-N
XLogP4.30
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione (CID 3072664) is 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione is Oc1ccccc1-c1nn(CNc2cccc(Cl)c2)c(=S)o1.
What is the InChIKey of 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is NVPJDYROQRMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-10-4-3-5-11(8-10)17-9-19-15(22)21-14(18-19)12-6-1-2-7-13(12)20/h1-8,17,20H,9H2.
What are the key properties of 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 333.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloroanilino)methyl]-5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3072664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).