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

C20H16F3N3O4S — CID 55556336

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate
SMILESCOc1ncccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F3N3O4S/c1-12(27)26(15-6-3-5-13(9-15)20(21,22)23)19-25-14(11-31-19)10-30-18(28)16-7-4-8-24-17(16)29-2/h3-9,11H,10H2,1-2H3
InChIKeyTZJJBKQHVOUESP-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.61
Rot. Bonds6

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate (PubChem CID 55556336) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate
PubChem CID55556336
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate
SMILESCOc1ncccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F3N3O4S/c1-12(27)26(15-6-3-5-13(9-15)20(21,22)23)19-25-14(11-31-19)10-30-18(28)16-7-4-8-24-17(16)29-2/h3-9,11H,10H2,1-2H3
InChIKeyTZJJBKQHVOUESP-UHFFFAOYSA-N
XLogP4.61
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.61
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-methoxypyridine-3-carboxylate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate (CID 55556336) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate is COc1ncccc1C(=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-methoxypyridine-3-carboxylate?
The InChIKey is TZJJBKQHVOUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-12(27)26(15-6-3-5-13(9-15)20(21,22)23)19-25-14(11-31-19)10-30-18(28)16-7-4-8-24-17(16)29-2/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxypyridine-3-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 4.61, 6 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-methoxypyridine-3-carboxylate is sourced from PubChem (CID 55556336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).