2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C15H10ClN3O2S — CID 70683813

IUPAC2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccnc(Cl)c2)o1)c1ccccc1
InChIInChI=1S/C15H10ClN3O2S/c16-13-8-11(6-7-17-13)14-18-19-15(21-14)22-9-12(20)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyCMJCVMHKPDMBIE-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.76
Rot. Bonds5

About 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 70683813) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID70683813
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccnc(Cl)c2)o1)c1ccccc1
InChIInChI=1S/C15H10ClN3O2S/c16-13-8-11(6-7-17-13)14-18-19-15(21-14)22-9-12(20)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyCMJCVMHKPDMBIE-UHFFFAOYSA-N
XLogP3.76
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 70683813) is 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccnc(Cl)c2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is CMJCVMHKPDMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c16-13-8-11(6-7-17-13)14-18-19-15(21-14)22-9-12(20)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 331.78 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 70683813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).