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

C20H14Cl2N2O3S2 — CID 138377323

IUPAC1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N2O3S2/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
InChIKeyOLNWGCQGEBZPQM-UHFFFAOYSA-N
MW465.38 g/mol
LogP5.33
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (PubChem CID 138377323) has the molecular formula C20H14Cl2N2O3S2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
PubChem CID138377323
Molecular FormulaC20H14Cl2N2O3S2
Molecular Weight465.38 g/mol
Exact Mass463.98
IUPAC Name1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N2O3S2/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
InChIKeyOLNWGCQGEBZPQM-UHFFFAOYSA-N
XLogP5.33
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 55.33
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-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (CID 138377323) is 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-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-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is O=C(C=CS(=O)(=O)Cc1nnc(C=Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The InChIKey is OLNWGCQGEBZPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3S2/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-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
1-(4-chlorophenyl)-3-[[5-[2-(4-chlorophenyl)ethenyl]-1,3,4-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one has a molecular weight of 465.38 g/mol, XLogP of 5.33, 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-thiadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 138377323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).