1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

C22H21NO2S — CID 57384081

About 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57384081) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
• PubChem CID: 57384081
• Molecular Formula: C22H21NO2S
• Molecular Weight: 363.48 g/mol
• Exact Mass: 363.13
• IUPAC Name: 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(C)c1C
• InChI: InChI=1S/C22H21NO2S/c1-14(2)22(24)18-10-11-20(16(4)15(18)3)25-12-21-23-19(13-26-21)17-8-6-5-7-9-17/h5-11,13H,1,12H2,2-4H3
• InChIKey: OWLHQKWCUZKNPS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.48
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57384081) is 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

What is the SMILES notation for 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?

The canonical SMILES for 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(C)c1C.

What is the InChIKey of 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?

The InChIKey is OWLHQKWCUZKNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-14(2)22(24)18-10-11-20(16(4)15(18)3)25-12-21-23-19(13-26-21)17-8-6-5-7-9-17/h5-11,13H,1,12H2,2-4H3.

What are the key properties of 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?

1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 363.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57384081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).