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

C23H20F3NO2S — CID 57401788

IUPAC1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C
InChIInChI=1S/C23H20F3NO2S/c1-13(2)22(28)18-9-10-20(15(4)14(18)3)29-11-21-27-19(12-30-21)16-5-7-17(8-6-16)23(24,25)26/h5-10,12H,1,11H2,2-4H3
InChIKeyVCUCLXQDBKQFAT-UHFFFAOYSA-N
MW431.48 g/mol
LogP6.78
Rot. Bonds6

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

1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57401788) has the molecular formula C23H20F3NO2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57401788
Molecular FormulaC23H20F3NO2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C
InChIInChI=1S/C23H20F3NO2S/c1-13(2)22(28)18-9-10-20(15(4)14(18)3)29-11-21-27-19(12-30-21)16-5-7-17(8-6-16)23(24,25)26/h5-10,12H,1,11H2,2-4H3
InChIKeyVCUCLXQDBKQFAT-UHFFFAOYSA-N
XLogP6.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 56.78
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-methylprop-2-en-1-one?
The IUPAC name of 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57401788) is 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)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-methylprop-2-en-1-one?
The InChIKey is VCUCLXQDBKQFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2S/c1-13(2)22(28)18-9-10-20(15(4)14(18)3)29-11-21-27-19(12-30-21)16-5-7-17(8-6-16)23(24,25)26/h5-10,12H,1,11H2,2-4H3.
What are the key properties of 1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 431.48 g/mol, XLogP of 6.78, 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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57401788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).