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

C20H13F5N2O3S — CID 16523289

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(F)cccc2F)cs1
InChIInChI=1S/C20H13F5N2O3S/c1-11(28)27(14-5-2-4-12(8-14)20(23,24)25)19-26-13(10-31-19)9-30-18(29)17-15(21)6-3-7-16(17)22/h2-8,10H,9H2,1H3
InChIKeySNWRUHCKGWJZRF-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.48
Rot. Bonds5

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate (PubChem CID 16523289) has the molecular formula C20H13F5N2O3S and a molecular weight of 456.39 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
PubChem CID16523289
Molecular FormulaC20H13F5N2O3S
Molecular Weight456.39 g/mol
Exact Mass456.06
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(F)cccc2F)cs1
InChIInChI=1S/C20H13F5N2O3S/c1-11(28)27(14-5-2-4-12(8-14)20(23,24)25)19-26-13(10-31-19)9-30-18(29)17-15(21)6-3-7-16(17)22/h2-8,10H,9H2,1H3
InChIKeySNWRUHCKGWJZRF-UHFFFAOYSA-N
XLogP5.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-difluorobenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate (CID 16523289) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(F)cccc2F)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The InChIKey is SNWRUHCKGWJZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O3S/c1-11(28)27(14-5-2-4-12(8-14)20(23,24)25)19-26-13(10-31-19)9-30-18(29)17-15(21)6-3-7-16(17)22/h2-8,10H,9H2,1H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate has a molecular weight of 456.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-difluorobenzoate is sourced from PubChem (CID 16523289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).