2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole

C30H26N2O2S2 — CID 22083724

About 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole

2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 22083724) has the molecular formula C30H26N2O2S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole
• PubChem CID: 22083724
• Molecular Formula: C30H26N2O2S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole
• SMILES: CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
• InChI: InChI=1S/C30H26N2O2S2/c1-20(2)25-18-24-8-5-13-31-29(24)27(19-25)23-7-4-6-21(16-23)17-28(30-32-14-15-35-30)22-9-11-26(12-10-22)36(3,33)34/h4-20H,1-3H3/b28-17+
• InChIKey: WOQMDRAFIAHCIG-OGLMXYFKSA-N
• XLogP: 7.47
• TPSA: 59.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole?

The IUPAC name of 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole (CID 22083724) is 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole.

What is the SMILES notation for 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole?

The canonical SMILES for 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole is CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1.

What is the InChIKey of 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole?

The InChIKey is WOQMDRAFIAHCIG-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H26N2O2S2/c1-20(2)25-18-24-8-5-13-31-29(24)27(19-25)23-7-4-6-21(16-23)17-28(30-32-14-15-35-30)22-9-11-26(12-10-22)36(3,33)34/h4-20H,1-3H3/b28-17+.

What are the key properties of 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole?

2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 510.68 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 22083724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).