1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone

C16H10ClN3O4S — CID 9333358

IUPAC1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O4S/c1-9(21)11-4-7-14(13(8-11)20(22)23)25-16-19-18-15(24-16)10-2-5-12(17)6-3-10/h2-8H,1H3
InChIKeyMMACGXFMIAPLST-UHFFFAOYSA-N
MW375.79 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone

1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone (PubChem CID 9333358) has the molecular formula C16H10ClN3O4S and a molecular weight of 375.79 g/mol. Its IUPAC name is 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
PubChem CID9333358
Molecular FormulaC16H10ClN3O4S
Molecular Weight375.79 g/mol
Exact Mass375.01
IUPAC Name1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O4S/c1-9(21)11-4-7-14(13(8-11)20(22)23)25-16-19-18-15(24-16)10-2-5-12(17)6-3-10/h2-8H,1H3
InChIKeyMMACGXFMIAPLST-UHFFFAOYSA-N
XLogP4.65
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 55340789
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 112783810
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816636
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7533953
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 26660427

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone (CID 9333358) is 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nnc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone?
The InChIKey is MMACGXFMIAPLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O4S/c1-9(21)11-4-7-14(13(8-11)20(22)23)25-16-19-18-15(24-16)10-2-5-12(17)6-3-10/h2-8H,1H3.
What are the key properties of 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone?
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone has a molecular weight of 375.79 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9333358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).