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

C12H9F3N2O2S2 — CID 118733215

IUPAC5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(-c2ccncc2)s1
InChIInChI=1S/C12H9F3N2O2S2/c13-9(11(14)15)3-6-21(18,19)12-17-7-10(20-12)8-1-4-16-5-2-8/h1-2,4-5,7H,3,6H2
InChIKeyBGDIYTUEIZDNES-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.45
Rot. Bonds5

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

5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole (PubChem CID 118733215) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole.

Molecular Properties

Compound Name5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole
PubChem CID118733215
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Name5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(-c2ccncc2)s1
InChIInChI=1S/C12H9F3N2O2S2/c13-9(11(14)15)3-6-21(18,19)12-17-7-10(20-12)8-1-4-16-5-2-8/h1-2,4-5,7H,3,6H2
InChIKeyBGDIYTUEIZDNES-UHFFFAOYSA-N
XLogP3.45
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole?
The IUPAC name of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole (CID 118733215) is 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole.
What is the SMILES notation for 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole?
The canonical SMILES for 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole is O=S(=O)(CCC(F)=C(F)F)c1ncc(-c2ccncc2)s1.
What is the InChIKey of 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole?
The InChIKey is BGDIYTUEIZDNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c13-9(11(14)15)3-6-21(18,19)12-17-7-10(20-12)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-enylsulfonyl)-1,3-thiazole?
5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole has a molecular weight of 334.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole is sourced from PubChem (CID 118733215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).