2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile

C16H14ClFN2OS — CID 57225162

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1csc(C(C#N)C(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C16H14ClFN2OS/c1-16(2,3)12-8-22-15(20-12)9(7-19)14(21)13-10(17)5-4-6-11(13)18/h4-6,8-9H,1-3H3
InChIKeyQJZZBPGFAWEUEH-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.72
Rot. Bonds3

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile

2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile (PubChem CID 57225162) has the molecular formula C16H14ClFN2OS and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
PubChem CID57225162
Molecular FormulaC16H14ClFN2OS
Molecular Weight336.82 g/mol
Exact Mass336.05
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1csc(C(C#N)C(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C16H14ClFN2OS/c1-16(2,3)12-8-22-15(20-12)9(7-19)14(21)13-10(17)5-4-6-11(13)18/h4-6,8-9H,1-3H3
InChIKeyQJZZBPGFAWEUEH-UHFFFAOYSA-N
XLogP4.72
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile (CID 57225162) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile is CC(C)(C)c1csc(C(C#N)C(=O)c2c(F)cccc2Cl)n1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is QJZZBPGFAWEUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2OS/c1-16(2,3)12-8-22-15(20-12)9(7-19)14(21)13-10(17)5-4-6-11(13)18/h4-6,8-9H,1-3H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile?
2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 336.82 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 57225162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).