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

C20H14Cl2N2O4S — CID 138377321

IUPAC1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccc(Cl)cc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N2O4S/c21-16-6-1-14(2-7-16)3-10-19-23-24-20(28-19)13-29(26,27)12-11-18(25)15-4-8-17(22)9-5-15/h1-12H,13H2
InChIKeyBHULLXBVOAWOEH-UHFFFAOYSA-N
MW449.32 g/mol
LogP4.86
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (PubChem CID 138377321) has the molecular formula C20H14Cl2N2O4S and a molecular weight of 449.32 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
PubChem CID138377321
Molecular FormulaC20H14Cl2N2O4S
Molecular Weight449.32 g/mol
Exact Mass448.01
IUPAC Name1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccc(Cl)cc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N2O4S/c21-16-6-1-14(2-7-16)3-10-19-23-24-20(28-19)13-29(26,27)12-11-18(25)15-4-8-17(22)9-5-15/h1-12H,13H2
InChIKeyBHULLXBVOAWOEH-UHFFFAOYSA-N
XLogP4.86
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.86
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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Related Compounds

2-[[5-(Benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 15954025
2-(Benzoylethenesulfonylmethyl)-5-styryl-1,3,4-oxadiazole
CID 138377262
2-(4-Methylbenzoylethenesulfonylmethyl)-5-(4-methylstyryl)-1,3,4-oxadiazole
CID 138377320
2-(4-Chlorobenzoylethenesulfonylmethyl)-5-(4-chlorostyryl)-1,3,4-thiadiazole
CID 138377323
2-(4-Chlorophenylsulfonylethenesulfonylmethyl)-5-(4-chlorostyryl)-1,3,4-oxadiazole
CID 138377356
2-(4-chlorophenyl)-5-[[(Z)-2-phenylethenyl]sulfonylmethyl]-1,3,4-oxadiazole
CID 44604211
2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole
CID 46180409
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 46180412
2-(benzylsulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole
CID 46180484
2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
CID 46180486
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole
CID 46180487

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (CID 138377321) is 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is O=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccc(Cl)cc2)o1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The InChIKey is BHULLXBVOAWOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4S/c21-16-6-1-14(2-7-16)3-10-19-23-24-20(28-19)13-29(26,27)12-11-18(25)15-4-8-17(22)9-5-15/h1-12H,13H2.
What are the key properties of 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one has a molecular weight of 449.32 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 138377321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).