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

C25H15Br2N3OS — CID 118735065

IUPAC(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Br)nn12)c1ccccc1
InChIInChI=1S/C25H15Br2N3OS/c26-18-12-10-17(11-13-18)23-21(14-15-22(31)16-6-2-1-3-7-16)30-25(28-23)32-24(29-30)19-8-4-5-9-20(19)27/h1-15H/b15-14+
InChIKeyNMJCLXMPAFHDKB-CCEZHUSRSA-N
MW565.29 g/mol
LogP7.55
Rot. Bonds5

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

(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 118735065) has the molecular formula C25H15Br2N3OS and a molecular weight of 565.29 g/mol. Its IUPAC name is (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID118735065
Molecular FormulaC25H15Br2N3OS
Molecular Weight565.29 g/mol
Exact Mass562.93
IUPAC Name(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Br)nn12)c1ccccc1
InChIInChI=1S/C25H15Br2N3OS/c26-18-12-10-17(11-13-18)23-21(14-15-22(31)16-6-2-1-3-7-16)30-25(28-23)32-24(29-30)19-8-4-5-9-20(19)27/h1-15H/b15-14+
InChIKeyNMJCLXMPAFHDKB-CCEZHUSRSA-N
XLogP7.55
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.29
LogP ≤ 57.55
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-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one (CID 118735065) is (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[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(-c3ccccc3Br)nn12)c1ccccc1.
What is the InChIKey of (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is NMJCLXMPAFHDKB-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H15Br2N3OS/c26-18-12-10-17(11-13-18)23-21(14-15-22(31)16-6-2-1-3-7-16)30-25(28-23)32-24(29-30)19-8-4-5-9-20(19)27/h1-15H/b15-14+.
What are the key properties of (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one?
(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 565.29 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 118735065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).