2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate

C21H20F3NO3S2 — CID 58934100

IUPAC2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20F3NO3S2/c1-3-19-18(12-13-28-30(26,27)17-10-4-14(2)5-11-17)25-20(29-19)15-6-8-16(9-7-15)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyUYRWKXLXYZOCMD-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.65
Rot. Bonds7

About 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate

2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 58934100) has the molecular formula C21H20F3NO3S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID58934100
Molecular FormulaC21H20F3NO3S2
Molecular Weight455.52 g/mol
Exact Mass455.08
IUPAC Name2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20F3NO3S2/c1-3-19-18(12-13-28-30(26,27)17-10-4-14(2)5-11-17)25-20(29-19)15-6-8-16(9-7-15)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyUYRWKXLXYZOCMD-UHFFFAOYSA-N
XLogP5.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanol
CID 142923281
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
CID 122477140
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid
CID 11431778
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 86592426
2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate
CID 175599000
ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934113
3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10217421
N-[[2-(4-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82431618
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate (CID 58934100) is 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is UYRWKXLXYZOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S2/c1-3-19-18(12-13-28-30(26,27)17-10-4-14(2)5-11-17)25-20(29-19)15-6-8-16(9-7-15)21(22,23)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate?
2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 455.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58934100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).