(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one

C25H16BrN3OS — CID 118735068

IUPAC(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1ccccc1
InChIInChI=1S/C25H16BrN3OS/c26-20-13-11-18(12-14-20)23-21(15-16-22(30)17-7-3-1-4-8-17)29-25(27-23)31-24(28-29)19-9-5-2-6-10-19/h1-16H/b16-15+
InChIKeyKDRICDPHJRKTNH-FOCLMDBBSA-N
MW486.39 g/mol
LogP6.78
Rot. Bonds5

About (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one

(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 118735068) has the molecular formula C25H16BrN3OS and a molecular weight of 486.39 g/mol. Its IUPAC name is (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID118735068
Molecular FormulaC25H16BrN3OS
Molecular Weight486.39 g/mol
Exact Mass485.02
IUPAC Name(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1ccccc1
InChIInChI=1S/C25H16BrN3OS/c26-20-13-11-18(12-14-20)23-21(15-16-22(30)17-7-3-1-4-8-17)29-25(27-23)31-24(28-29)19-9-5-2-6-10-19/h1-16H/b16-15+
InChIKeyKDRICDPHJRKTNH-FOCLMDBBSA-N
XLogP6.78
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one (CID 118735068) is (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1ccccc1.
What is the InChIKey of (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is KDRICDPHJRKTNH-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H16BrN3OS/c26-20-13-11-18(12-14-20)23-21(15-16-22(30)17-7-3-1-4-8-17)29-25(27-23)31-24(28-29)19-9-5-2-6-10-19/h1-16H/b16-15+.
What are the key properties of (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 486.39 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 118735068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).