2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

C19H17N3O4S — CID 9344110

IUPAC2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c(C)c1
InChIInChI=1S/C19H17N3O4S/c1-11-7-12(2)17(13(3)8-11)16(23)10-27-19-21-20-18(26-19)14-5-4-6-15(9-14)22(24)25/h4-9H,10H2,1-3H3
InChIKeyDTZOIFYOHMIZQP-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.55
Rot. Bonds6

About 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 9344110) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID9344110
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c(C)c1
InChIInChI=1S/C19H17N3O4S/c1-11-7-12(2)17(13(3)8-11)16(23)10-27-19-21-20-18(26-19)14-5-4-6-15(9-14)22(24)25/h4-9H,10H2,1-3H3
InChIKeyDTZOIFYOHMIZQP-UHFFFAOYSA-N
XLogP4.55
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.55
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

N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9345360
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (CID 9344110) is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c(C)c1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is DTZOIFYOHMIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11-7-12(2)17(13(3)8-11)16(23)10-27-19-21-20-18(26-19)14-5-4-6-15(9-14)22(24)25/h4-9H,10H2,1-3H3.
What are the key properties of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 383.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 9344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).