N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide

C16H18BrF3N2O2SSi — CID 140780811

IUPACN-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide
SMILESC[Si](C)(C)CCOCN(C(=O)c1c(F)ccc(F)c1F)c1ncc(Br)s1
InChIInChI=1S/C16H18BrF3N2O2SSi/c1-26(2,3)7-6-24-9-22(16-21-8-12(17)25-16)15(23)13-10(18)4-5-11(19)14(13)20/h4-5,8H,6-7,9H2,1-3H3
InChIKeyJFPNJDWFNLNSIK-UHFFFAOYSA-N
MW467.38 g/mol
LogP5.28
Rot. Bonds7

About N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide

N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide (PubChem CID 140780811) has the molecular formula C16H18BrF3N2O2SSi and a molecular weight of 467.38 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide
PubChem CID140780811
Molecular FormulaC16H18BrF3N2O2SSi
Molecular Weight467.38 g/mol
Exact Mass466.00
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide
SMILESC[Si](C)(C)CCOCN(C(=O)c1c(F)ccc(F)c1F)c1ncc(Br)s1
InChIInChI=1S/C16H18BrF3N2O2SSi/c1-26(2,3)7-6-24-9-22(16-21-8-12(17)25-16)15(23)13-10(18)4-5-11(19)14(13)20/h4-5,8H,6-7,9H2,1-3H3
InChIKeyJFPNJDWFNLNSIK-UHFFFAOYSA-N
XLogP5.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide (CID 140780811) is N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide is C[Si](C)(C)CCOCN(C(=O)c1c(F)ccc(F)c1F)c1ncc(Br)s1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide?
The InChIKey is JFPNJDWFNLNSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O2SSi/c1-26(2,3)7-6-24-9-22(16-21-8-12(17)25-16)15(23)13-10(18)4-5-11(19)14(13)20/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide?
N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide has a molecular weight of 467.38 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-2,3,6-trifluoro-N-(2-trimethylsilylethoxymethyl)benzamide is sourced from PubChem (CID 140780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).