[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate

C22H19F3N2O4S — CID 16523836

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19F3N2O4S/c1-3-30-19-10-5-4-9-18(19)20(29)31-12-16-13-32-21(26-16)27(14(2)28)17-8-6-7-15(11-17)22(23,24)25/h4-11,13H,3,12H2,1-2H3
InChIKeyQIWSQUGPODEISL-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.60
Rot. Bonds7

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate (PubChem CID 16523836) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
PubChem CID16523836
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19F3N2O4S/c1-3-30-19-10-5-4-9-18(19)20(29)31-12-16-13-32-21(26-16)27(14(2)28)17-8-6-7-15(11-17)22(23,24)25/h4-11,13H,3,12H2,1-2H3
InChIKeyQIWSQUGPODEISL-UHFFFAOYSA-N
XLogP5.60
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate (CID 16523836) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate?
The InChIKey is QIWSQUGPODEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-3-30-19-10-5-4-9-18(19)20(29)31-12-16-13-32-21(26-16)27(14(2)28)17-8-6-7-15(11-17)22(23,24)25/h4-11,13H,3,12H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate has a molecular weight of 464.47 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate is sourced from PubChem (CID 16523836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).