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

C26H17Br2N3OS — CID 118735064

IUPAC(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[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(-c4ccccc4Br)nn23)cc1
InChIInChI=1S/C26H17Br2N3OS/c1-16-6-8-17(9-7-16)23(32)15-14-22-24(18-10-12-19(27)13-11-18)29-26-31(22)30-25(33-26)20-4-2-3-5-21(20)28/h2-15H,1H3/b15-14+
InChIKeyLULVORHYEXMQSE-CCEZHUSRSA-N
MW579.32 g/mol
LogP7.85
Rot. Bonds5

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

(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 118735064) has the molecular formula C26H17Br2N3OS and a molecular weight of 579.32 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-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one
PubChem CID118735064
Molecular FormulaC26H17Br2N3OS
Molecular Weight579.32 g/mol
Exact Mass576.95
IUPAC Name(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[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(-c4ccccc4Br)nn23)cc1
InChIInChI=1S/C26H17Br2N3OS/c1-16-6-8-17(9-7-16)23(32)15-14-22-24(18-10-12-19(27)13-11-18)29-26-31(22)30-25(33-26)20-4-2-3-5-21(20)28/h2-15H,1H3/b15-14+
InChIKeyLULVORHYEXMQSE-CCEZHUSRSA-N
XLogP7.85
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.32
LogP ≤ 57.85
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-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one (CID 118735064) is (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[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-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4Br)nn23)cc1.
What is the InChIKey of (E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is LULVORHYEXMQSE-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H17Br2N3OS/c1-16-6-8-17(9-7-16)23(32)15-14-22-24(18-10-12-19(27)13-11-18)29-26-31(22)30-25(33-26)20-4-2-3-5-21(20)28/h2-15H,1H3/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-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[2-(2-bromophenyl)-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 579.32 g/mol, XLogP of 7.85, 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-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118735064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).