[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate

C22H19F3N2O5S — CID 16523484

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19F3N2O5S/c1-13(28)27(16-7-4-6-14(10-16)22(23,24)25)21-26-15(12-33-21)11-32-20(29)19-17(30-2)8-5-9-18(19)31-3/h4-10,12H,11H2,1-3H3
InChIKeyLFQIAAKTZCRZRE-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.22
Rot. Bonds7

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate (PubChem CID 16523484) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
PubChem CID16523484
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19F3N2O5S/c1-13(28)27(16-7-4-6-14(10-16)22(23,24)25)21-26-15(12-33-21)11-32-20(29)19-17(30-2)8-5-9-18(19)31-3/h4-10,12H,11H2,1-3H3
InChIKeyLFQIAAKTZCRZRE-UHFFFAOYSA-N
XLogP5.22
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 2,6-dimethoxybenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate (CID 16523484) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=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 2,6-dimethoxybenzoate?
The InChIKey is LFQIAAKTZCRZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-13(28)27(16-7-4-6-14(10-16)22(23,24)25)21-26-15(12-33-21)11-32-20(29)19-17(30-2)8-5-9-18(19)31-3/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate has a molecular weight of 480.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 16523484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).