5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one

C8H5ClN2OS — CID 12678649

IUPAC5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one
SMILESO=c1nc(-c2ccc(Cl)cc2)s[nH]1
InChIInChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-8(12)11-13-7/h1-4H,(H,11,12)
InChIKeyLAKQZMOFHIMETE-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.15
Rot. Bonds1

About 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one

5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one (PubChem CID 12678649) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one
PubChem CID12678649
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one
SMILESO=c1nc(-c2ccc(Cl)cc2)s[nH]1
InChIInChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-8(12)11-13-7/h1-4H,(H,11,12)
InChIKeyLAKQZMOFHIMETE-UHFFFAOYSA-N
XLogP2.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)-1,2,4-dithiazol-3-one
CID 12365796
6-(4-Chlorophenyl)-1,3,5-thiadiazine-2,4-dione
CID 514163
5-(2-Chlorophenyl)-1,2,4-dithiazol-3-one
CID 12695233
1,2,4-Thiadiazol-3(2H)-one, 5-phenyl-
CID 4366666
2-(4-Chlorophenyl)-1,3-thiazole-4,5-dione
CID 12365789
1-(1-(4-Chlorphenyl)ethylidene)urea
CID 177866561
5-[(4-Chlorophenyl)methylene]-4-imino-1,3-thiazolidin-2-one
CID 2146936
4-Amino-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-2-one
CID 4737174
3-(4-Chlorophenyl)-1,4,2-oxathiazol-5-imine
CID 13103824
(E)-[3-(2-chlorophenyl)-1,4,2-oxathiazol-5-ylidene]urea
CID 21788852
5-{[(4-Chlorophenyl)methyl]sulfanyl}-1,2,4-thiadiazol-3(2H)-one
CID 12526267
(4-Chlorophenyl)methylsulfanylurea
CID 22164940

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one (CID 12678649) is 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one is O=c1nc(-c2ccc(Cl)cc2)s[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one?
The InChIKey is LAKQZMOFHIMETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-8(12)11-13-7/h1-4H,(H,11,12).
What are the key properties of 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one?
5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one has a molecular weight of 212.66 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 12678649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).