1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C16H12ClN3O3S — CID 38915527

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1Cl
InChIInChI=1S/C16H12ClN3O3S/c1-22-14-5-4-10(7-12(14)17)13(21)9-24-16-20-19-15(23-16)11-3-2-6-18-8-11/h2-8H,9H2,1H3
InChIKeyUHTPKQHXGGFHRB-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.77
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 38915527) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID38915527
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1Cl
InChIInChI=1S/C16H12ClN3O3S/c1-22-14-5-4-10(7-12(14)17)13(21)9-24-16-20-19-15(23-16)11-3-2-6-18-8-11/h2-8H,9H2,1H3
InChIKeyUHTPKQHXGGFHRB-UHFFFAOYSA-N
XLogP3.77
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 865345
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 24669923
1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-one
CID 975383
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43222130
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
1-(3-chloro-4-methoxyphenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 8506030
N-(3,4-dichlorophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1206474
1-(3-bromo-4-methoxyphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 30134136
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 58626094
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7548777
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 30133824

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 38915527) is 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is UHTPKQHXGGFHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-22-14-5-4-10(7-12(14)17)13(21)9-24-16-20-19-15(23-16)11-3-2-6-18-8-11/h2-8H,9H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 361.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 38915527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).