[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate

C16H8Cl3FN2O2S — CID 16509071

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H8Cl3FN2O2S/c17-11-5-21-14(13(19)12(11)18)16(23)24-6-10-7-25-15(22-10)8-1-3-9(20)4-2-8/h1-5,7H,6H2
InChIKeyLXMHONIGVSHRJC-UHFFFAOYSA-N
MW417.68 g/mol
LogP5.66
Rot. Bonds4

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509071) has the molecular formula C16H8Cl3FN2O2S and a molecular weight of 417.68 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509071
Molecular FormulaC16H8Cl3FN2O2S
Molecular Weight417.68 g/mol
Exact Mass415.94
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H8Cl3FN2O2S/c17-11-5-21-14(13(19)12(11)18)16(23)24-6-10-7-25-15(22-10)8-1-3-9(20)4-2-8/h1-5,7H,6H2
InChIKeyLXMHONIGVSHRJC-UHFFFAOYSA-N
XLogP5.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate (CID 16509071) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is LXMHONIGVSHRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3FN2O2S/c17-11-5-21-14(13(19)12(11)18)16(23)24-6-10-7-25-15(22-10)8-1-3-9(20)4-2-8/h1-5,7H,6H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 417.68 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).