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

C22H21NO2S — CID 57384081

IUPAC1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(C)c1C
InChIInChI=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
InChIKeyOWLHQKWCUZKNPS-UHFFFAOYSA-N
MW363.48 g/mol
LogP5.76
Rot. Bonds6

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 Name1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57384081
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name1-[2,3-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(C)c1C
InChIInChI=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
InChIKeyOWLHQKWCUZKNPS-UHFFFAOYSA-N
XLogP5.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 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).