2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole

C13H9ClN4O2S — CID 78844273

IUPAC2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole
SMILESCOc1ccnc(Sc2nnc(-c3cccc(Cl)c3)o2)n1
InChIInChI=1S/C13H9ClN4O2S/c1-19-10-5-6-15-12(16-10)21-13-18-17-11(20-13)8-3-2-4-9(14)7-8/h2-7H,1H3
InChIKeyNGWZGKQEUCAICU-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.34
Rot. Bonds4

About 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole (PubChem CID 78844273) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole
PubChem CID78844273
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole
SMILESCOc1ccnc(Sc2nnc(-c3cccc(Cl)c3)o2)n1
InChIInChI=1S/C13H9ClN4O2S/c1-19-10-5-6-15-12(16-10)21-13-18-17-11(20-13)8-3-2-4-9(14)7-8/h2-7H,1H3
InChIKeyNGWZGKQEUCAICU-UHFFFAOYSA-N
XLogP3.34
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole (CID 78844273) is 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole is COc1ccnc(Sc2nnc(-c3cccc(Cl)c3)o2)n1.
What is the InChIKey of 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is NGWZGKQEUCAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c1-19-10-5-6-15-12(16-10)21-13-18-17-11(20-13)8-3-2-4-9(14)7-8/h2-7H,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 320.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(4-methoxypyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 78844273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).