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

C26H17BrClN3OS — CID 118735072

IUPAC(E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)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(-c4ccc(Cl)cc4)nn23)cc1
InChIInChI=1S/C26H17BrClN3OS/c1-16-2-4-17(5-3-16)23(32)15-14-22-24(18-6-10-20(27)11-7-18)29-26-31(22)30-25(33-26)19-8-12-21(28)13-9-19/h2-15H,1H3/b15-14+
InChIKeyGLQWPSHDZXSFSF-CCEZHUSRSA-N
MW534.87 g/mol
LogP7.75
Rot. Bonds5

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

(E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 118735072) has the molecular formula C26H17BrClN3OS and a molecular weight of 534.87 g/mol. Its IUPAC name is (E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID118735072
Molecular FormulaC26H17BrClN3OS
Molecular Weight534.87 g/mol
Exact Mass533.00
IUPAC Name(E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)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(-c4ccc(Cl)cc4)nn23)cc1
InChIInChI=1S/C26H17BrClN3OS/c1-16-2-4-17(5-3-16)23(32)15-14-22-24(18-6-10-20(27)11-7-18)29-26-31(22)30-25(33-26)19-8-12-21(28)13-9-19/h2-15H,1H3/b15-14+
InChIKeyGLQWPSHDZXSFSF-CCEZHUSRSA-N
XLogP7.75
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-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-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 118735072) is (E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)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-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)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(-c4ccc(Cl)cc4)nn23)cc1.
What is the InChIKey of (E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is GLQWPSHDZXSFSF-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H17BrClN3OS/c1-16-2-4-17(5-3-16)23(32)15-14-22-24(18-6-10-20(27)11-7-18)29-26-31(22)30-25(33-26)19-8-12-21(28)13-9-19/h2-15H,1H3/b15-14+.
What are the key properties of (E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 534.87 g/mol, XLogP of 7.75, 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-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118735072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).