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

C14H10ClN3OS — CID 31048483

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3)o2)cn1
InChIInChI=1S/C14H10ClN3OS/c15-12-7-6-10(8-16-12)9-20-14-18-17-13(19-14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyNGIKXLJFSXBROM-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.08
Rot. Bonds4

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

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 31048483) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID31048483
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3)o2)cn1
InChIInChI=1S/C14H10ClN3OS/c15-12-7-6-10(8-16-12)9-20-14-18-17-13(19-14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyNGIKXLJFSXBROM-UHFFFAOYSA-N
XLogP4.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.08
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

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 51348485
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 51348336
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 53495028
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
(4-chlorophenyl)-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1252119

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 31048483) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(-c3ccccc3)o2)cn1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NGIKXLJFSXBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c15-12-7-6-10(8-16-12)9-20-14-18-17-13(19-14)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 303.77 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 31048483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).