2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole

C14H9Cl2N3OS — CID 31048646

IUPAC2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C14H9Cl2N3OS/c15-11-4-2-10(3-5-11)13-18-19-14(20-13)21-8-9-1-6-12(16)17-7-9/h1-7H,8H2
InChIKeyMRYUHTFHXBPFLL-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.73
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 31048646) has the molecular formula C14H9Cl2N3OS and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID31048646
Molecular FormulaC14H9Cl2N3OS
Molecular Weight338.22 g/mol
Exact Mass336.98
IUPAC Name2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C14H9Cl2N3OS/c15-11-4-2-10(3-5-11)13-18-19-14(20-13)21-8-9-1-6-12(16)17-7-9/h1-7H,8H2
InChIKeyMRYUHTFHXBPFLL-UHFFFAOYSA-N
XLogP4.73
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Pyridine, 4-[5-[(phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-
CID 805390
2-Chlorobenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide
CID 851256
4-(5-{[(3-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539731
GSK-3 Inhibitor II
CID 6539732
2-(4-Chlorophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 740480
Methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 888648
4-{5-[(4-Fluorobenzyl)thio]-1,3,4-oxadiazol-2-yl}pyridine
CID 975378
2-[4-({[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)phenyl]acetic acid
CID 6539718
4-(5-{[(3-Fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539734
Methyl 3-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoate
CID 6539735
4-[5-[[(2-Chloro-6-fluorophenyl)methyl]thio]-1,3,4-oxadiazol-2-yl]pyridine
CID 2382787
N-(2-chloro-3-pyridinyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682867

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole (CID 31048646) is 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole is Clc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MRYUHTFHXBPFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS/c15-11-4-2-10(3-5-11)13-18-19-14(20-13)21-8-9-1-6-12(16)17-7-9/h1-7H,8H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 338.22 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 31048646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).