[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate

C24H23F2NO3S — CID 69175429

IUPAC[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CCc2sc(-c3cc(F)cc(F)c3)nc2C(C)C)cc1C
InChIInChI=1S/C24H23F2NO3S/c1-13(2)23-22(31-24(27-23)17-10-18(25)12-19(26)11-17)8-6-20(29)16-5-7-21(14(3)9-16)30-15(4)28/h5,7,9-13H,6,8H2,1-4H3
InChIKeyOKZMCSSKCUSYOG-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.26
Rot. Bonds7

About [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate

[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate (PubChem CID 69175429) has the molecular formula C24H23F2NO3S and a molecular weight of 443.52 g/mol. Its IUPAC name is [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate
PubChem CID69175429
Molecular FormulaC24H23F2NO3S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CCc2sc(-c3cc(F)cc(F)c3)nc2C(C)C)cc1C
InChIInChI=1S/C24H23F2NO3S/c1-13(2)23-22(31-24(27-23)17-10-18(25)12-19(26)11-17)8-6-20(29)16-5-7-21(14(3)9-16)30-15(4)28/h5,7,9-13H,6,8H2,1-4H3
InChIKeyOKZMCSSKCUSYOG-UHFFFAOYSA-N
XLogP6.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
CID 165116408
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate
CID 87392228
2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418252
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723146
1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one
CID 58230327
ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 67418405
2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid
CID 67417573
2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid
CID 67153653
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723147
3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
CID 24852524
3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
CID 58230308

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate?
The IUPAC name of [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate (CID 69175429) is [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate is CC(=O)Oc1ccc(C(=O)CCc2sc(-c3cc(F)cc(F)c3)nc2C(C)C)cc1C.
What is the InChIKey of [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate?
The InChIKey is OKZMCSSKCUSYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO3S/c1-13(2)23-22(31-24(27-23)17-10-18(25)12-19(26)11-17)8-6-20(29)16-5-7-21(14(3)9-16)30-15(4)28/h5,7,9-13H,6,8H2,1-4H3.
What are the key properties of [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate?
[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate has a molecular weight of 443.52 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 69175429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).