(E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one

C23H20N2O2S — CID 51353296

About (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one

(E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (PubChem CID 51353296) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
• PubChem CID: 51353296
• Molecular Formula: C23H20N2O2S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.12
• IUPAC Name: (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
• SMILES: COc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C23H20N2O2S/c1-15-4-5-18(14-16(15)2)21(26)11-10-20-22(24-23-25(20)12-13-28-23)17-6-8-19(27-3)9-7-17/h4-14H,1-3H3/b11-10+
• InChIKey: HLRQDXITTPKYOX-ZHACJKMWSA-N
• XLogP: 5.58
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (CID 51353296) is (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is COc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2ccc(C)c(C)c2)cc1.

What is the InChIKey of (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?

The InChIKey is HLRQDXITTPKYOX-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-15-4-5-18(14-16(15)2)21(26)11-10-20-22(24-23-25(20)12-13-28-23)17-6-8-19(27-3)9-7-17/h4-14H,1-3H3/b11-10+.

What are the key properties of (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?

(E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one has a molecular weight of 388.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 51353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).