2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole

C11H8F3N3S2 — CID 58641799

IUPAC2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole
SMILESFC(F)=C(F)CCSc1nccc(-c2nccs2)n1
InChIInChI=1S/C11H8F3N3S2/c12-7(9(13)14)2-5-19-11-16-3-1-8(17-11)10-15-4-6-18-10/h1,3-4,6H,2,5H2
InChIKeyKQRADMZQDBGSBL-UHFFFAOYSA-N
MW303.33 g/mol
LogP4.16
Rot. Bonds5

About 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole

2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole (PubChem CID 58641799) has the molecular formula C11H8F3N3S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole
PubChem CID58641799
Molecular FormulaC11H8F3N3S2
Molecular Weight303.33 g/mol
Exact Mass303.01
IUPAC Name2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole
SMILESFC(F)=C(F)CCSc1nccc(-c2nccs2)n1
InChIInChI=1S/C11H8F3N3S2/c12-7(9(13)14)2-5-19-11-16-3-1-8(17-11)10-15-4-6-18-10/h1,3-4,6H,2,5H2
InChIKeyKQRADMZQDBGSBL-UHFFFAOYSA-N
XLogP4.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole?
The IUPAC name of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole (CID 58641799) is 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole is FC(F)=C(F)CCSc1nccc(-c2nccs2)n1.
What is the InChIKey of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole?
The InChIKey is KQRADMZQDBGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S2/c12-7(9(13)14)2-5-19-11-16-3-1-8(17-11)10-15-4-6-18-10/h1,3-4,6H,2,5H2.
What are the key properties of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole?
2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole has a molecular weight of 303.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 58641799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).