1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one

C20H16N2O4S — CID 138377262

IUPAC1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-18(17-9-5-2-6-10-17)13-14-27(24,25)15-20-22-21-19(26-20)12-11-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyLRILINHGXZNAOV-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.55
Rot. Bonds7

About 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one

1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (PubChem CID 138377262) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
PubChem CID138377262
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-18(17-9-5-2-6-10-17)13-14-27(24,25)15-20-22-21-19(26-20)12-11-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyLRILINHGXZNAOV-UHFFFAOYSA-N
XLogP3.55
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The IUPAC name of 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (CID 138377262) is 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is O=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccccc2)o1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The InChIKey is LRILINHGXZNAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-18(17-9-5-2-6-10-17)13-14-27(24,25)15-20-22-21-19(26-20)12-11-16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one has a molecular weight of 380.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 138377262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).