2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole

C11H2F12N2S5 — CID 121223409

IUPAC2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole
SMILESFC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(-c2nccs2)c1SC(F)(F)F
InChIInChI=1S/C11H2F12N2S5/c12-8(13,14)27-3-4(28-9(15,16)17)6(30-11(21,22)23)25(7-24-1-2-26-7)5(3)29-10(18,19)20/h1-2H
InChIKeyNUIIVFAHKUSBGW-UHFFFAOYSA-N
MW550.46 g/mol
LogP8.38
Rot. Bonds5

About 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole

2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole (PubChem CID 121223409) has the molecular formula C11H2F12N2S5 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole
PubChem CID121223409
Molecular FormulaC11H2F12N2S5
Molecular Weight550.46 g/mol
Exact Mass549.86
IUPAC Name2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole
SMILESFC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(-c2nccs2)c1SC(F)(F)F
InChIInChI=1S/C11H2F12N2S5/c12-8(13,14)27-3-4(28-9(15,16)17)6(30-11(21,22)23)25(7-24-1-2-26-7)5(3)29-10(18,19)20/h1-2H
InChIKeyNUIIVFAHKUSBGW-UHFFFAOYSA-N
XLogP8.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole?
The IUPAC name of 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole (CID 121223409) is 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole is FC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(-c2nccs2)c1SC(F)(F)F.
What is the InChIKey of 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole?
The InChIKey is NUIIVFAHKUSBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F12N2S5/c12-8(13,14)27-3-4(28-9(15,16)17)6(30-11(21,22)23)25(7-24-1-2-26-7)5(3)29-10(18,19)20/h1-2H.
What are the key properties of 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole?
2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole has a molecular weight of 550.46 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]-1,3-thiazole is sourced from PubChem (CID 121223409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).