O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate

C27H28F3NO2S2 — CID 87723146

IUPACO-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
SMILESCCOC(=S)Cc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C
InChIInChI=1S/C27H28F3NO2S2/c1-5-33-24(34)15-19-6-7-20(14-17(19)4)22(32)12-13-23-25(16(2)3)31-26(35-23)18-8-10-21(11-9-18)27(28,29)30/h6-11,14,16H,5,12-13,15H2,1-4H3
InChIKeyOXDWZLXHWUZWSH-UHFFFAOYSA-N
MW519.65 g/mol
LogP7.98
Rot. Bonds9

About O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate

O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate (PubChem CID 87723146) has the molecular formula C27H28F3NO2S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
PubChem CID87723146
Molecular FormulaC27H28F3NO2S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC NameO-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
SMILESCCOC(=S)Cc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C
InChIInChI=1S/C27H28F3NO2S2/c1-5-33-24(34)15-19-6-7-20(14-17(19)4)22(32)12-13-23-25(16(2)3)31-26(35-23)18-8-10-21(11-9-18)27(28,29)30/h6-11,14,16H,5,12-13,15H2,1-4H3
InChIKeyOXDWZLXHWUZWSH-UHFFFAOYSA-N
XLogP7.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?
The IUPAC name of 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) is O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate.
What is the SMILES notation for O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?
The canonical SMILES for O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate is CCOC(=S)Cc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C.
What is the InChIKey of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?
The InChIKey is OXDWZLXHWUZWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2S2/c1-5-33-24(34)15-19-6-7-20(14-17(19)4)22(32)12-13-23-25(16(2)3)31-26(35-23)18-8-10-21(11-9-18)27(28,29)30/h6-11,14,16H,5,12-13,15H2,1-4H3.
What are the key properties of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate has a molecular weight of 519.65 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate is sourced from PubChem (CID 87723146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).