5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole

C12H9F3N2OS2 — CID 118733211

IUPAC5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
SMILESO=S(CCC(F)=C(F)F)c1ncc(-c2ccncc2)s1
InChIInChI=1S/C12H9F3N2OS2/c13-9(11(14)15)3-6-20(18)12-17-7-10(19-12)8-1-4-16-5-2-8/h1-2,4-5,7H,3,6H2
InChIKeyXPEWJIURRQUYHC-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.78
Rot. Bonds5

About 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole

5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole (PubChem CID 118733211) has the molecular formula C12H9F3N2OS2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole.

Molecular Properties

Compound Name5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
PubChem CID118733211
Molecular FormulaC12H9F3N2OS2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC Name5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
SMILESO=S(CCC(F)=C(F)F)c1ncc(-c2ccncc2)s1
InChIInChI=1S/C12H9F3N2OS2/c13-9(11(14)15)3-6-20(18)12-17-7-10(19-12)8-1-4-16-5-2-8/h1-2,4-5,7H,3,6H2
InChIKeyXPEWJIURRQUYHC-UHFFFAOYSA-N
XLogP3.78
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
The IUPAC name of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole (CID 118733211) is 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole.
What is the SMILES notation for 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
The canonical SMILES for 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole is O=S(CCC(F)=C(F)F)c1ncc(-c2ccncc2)s1.
What is the InChIKey of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
The InChIKey is XPEWJIURRQUYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS2/c13-9(11(14)15)3-6-20(18)12-17-7-10(19-12)8-1-4-16-5-2-8/h1-2,4-5,7H,3,6H2.
What are the key properties of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole has a molecular weight of 318.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole is sourced from PubChem (CID 118733211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).