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

C24H22F3NO2S — CID 57391284

IUPAC1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C
InChIInChI=1S/C24H22F3NO2S/c1-5-14(2)23(29)19-10-11-21(16(4)15(19)3)30-12-22-28-20(13-31-22)17-6-8-18(9-7-17)24(25,26)27/h6-11,13H,2,5,12H2,1,3-4H3
InChIKeyHZAGBTLOMJUMPQ-UHFFFAOYSA-N
MW445.51 g/mol
LogP7.17
Rot. Bonds7

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

1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57391284) has the molecular formula C24H22F3NO2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
PubChem CID57391284
Molecular FormulaC24H22F3NO2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C
InChIInChI=1S/C24H22F3NO2S/c1-5-14(2)23(29)19-10-11-21(16(4)15(19)3)30-12-22-28-20(13-31-22)17-6-8-18(9-7-17)24(25,26)27/h6-11,13H,2,5,12H2,1,3-4H3
InChIKeyHZAGBTLOMJUMPQ-UHFFFAOYSA-N
XLogP7.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 57.17
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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (CID 57391284) is 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C.
What is the InChIKey of 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The InChIKey is HZAGBTLOMJUMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO2S/c1-5-14(2)23(29)19-10-11-21(16(4)15(19)3)30-12-22-28-20(13-31-22)17-6-8-18(9-7-17)24(25,26)27/h6-11,13H,2,5,12H2,1,3-4H3.
What are the key properties of 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 445.51 g/mol, XLogP of 7.17, 7 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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 57391284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).