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

C23H13BrClN3OS2 — CID 118735067

IUPAC(E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Cl)nn12)c1cccs1
InChIInChI=1S/C23H13BrClN3OS2/c24-15-9-7-14(8-10-15)21-18(11-12-19(29)20-6-3-13-30-20)28-23(26-21)31-22(27-28)16-4-1-2-5-17(16)25/h1-13H/b12-11+
InChIKeyBUIWSNLIASMJCX-VAWYXSNFSA-N
MW526.87 g/mol
LogP7.50
Rot. Bonds5

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

(E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 118735067) has the molecular formula C23H13BrClN3OS2 and a molecular weight of 526.87 g/mol. Its IUPAC name is (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID118735067
Molecular FormulaC23H13BrClN3OS2
Molecular Weight526.87 g/mol
Exact Mass524.94
IUPAC Name(E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Cl)nn12)c1cccs1
InChIInChI=1S/C23H13BrClN3OS2/c24-15-9-7-14(8-10-15)21-18(11-12-19(29)20-6-3-13-30-20)28-23(26-21)31-22(27-28)16-4-1-2-5-17(16)25/h1-13H/b12-11+
InChIKeyBUIWSNLIASMJCX-VAWYXSNFSA-N
XLogP7.50
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 118735067) is (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Cl)nn12)c1cccs1.
What is the InChIKey of (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BUIWSNLIASMJCX-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H13BrClN3OS2/c24-15-9-7-14(8-10-15)21-18(11-12-19(29)20-6-3-13-30-20)28-23(26-21)31-22(27-28)16-4-1-2-5-17(16)25/h1-13H/b12-11+.
What are the key properties of (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 526.87 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-bromophenyl)-2-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 118735067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).