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

C21H17F3N2O4S — CID 16540289

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F3N2O4S/c1-13(27)26(16-7-5-6-14(10-16)21(22,23)24)20-25-15(12-31-20)11-30-19(28)17-8-3-4-9-18(17)29-2/h3-10,12H,11H2,1-2H3
InChIKeyLIXGMDSKXLPWFZ-UHFFFAOYSA-N
MW450.44 g/mol
LogP5.21
Rot. Bonds6

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate (PubChem CID 16540289) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
PubChem CID16540289
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F3N2O4S/c1-13(27)26(16-7-5-6-14(10-16)21(22,23)24)20-25-15(12-31-20)11-30-19(28)17-8-3-4-9-18(17)29-2/h3-10,12H,11H2,1-2H3
InChIKeyLIXGMDSKXLPWFZ-UHFFFAOYSA-N
XLogP5.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.21
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-methoxybenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate (CID 16540289) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate is COc1ccccc1C(=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-methoxybenzoate?
The InChIKey is LIXGMDSKXLPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-13(27)26(16-7-5-6-14(10-16)21(22,23)24)20-25-15(12-31-20)11-30-19(28)17-8-3-4-9-18(17)29-2/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate has a molecular weight of 450.44 g/mol, XLogP of 5.21, 6 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-methoxybenzoate is sourced from PubChem (CID 16540289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).