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

C26H18BrN3OS — CID 118735069

IUPAC(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C26H18BrN3OS/c1-17-7-9-18(10-8-17)23(31)16-15-22-24(19-11-13-21(27)14-12-19)28-26-30(22)29-25(32-26)20-5-3-2-4-6-20/h2-16H,1H3/b16-15+
InChIKeyDANSDEKPHCITKF-FOCLMDBBSA-N
MW500.42 g/mol
LogP7.09
Rot. Bonds5

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

(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 118735069) has the molecular formula C26H18BrN3OS and a molecular weight of 500.42 g/mol. Its IUPAC name is (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one
PubChem CID118735069
Molecular FormulaC26H18BrN3OS
Molecular Weight500.42 g/mol
Exact Mass499.04
IUPAC Name(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C26H18BrN3OS/c1-17-7-9-18(10-8-17)23(31)16-15-22-24(19-11-13-21(27)14-12-19)28-26-30(22)29-25(32-26)20-5-3-2-4-6-20/h2-16H,1H3/b16-15+
InChIKeyDANSDEKPHCITKF-FOCLMDBBSA-N
XLogP7.09
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 57.09
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-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one (CID 118735069) is (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-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-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of (E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is DANSDEKPHCITKF-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H18BrN3OS/c1-17-7-9-18(10-8-17)23(31)16-15-22-24(19-11-13-21(27)14-12-19)28-26-30(22)29-25(32-26)20-5-3-2-4-6-20/h2-16H,1H3/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-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 500.42 g/mol, XLogP of 7.09, 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-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118735069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).