(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C15H14F2N2S — CID 9420263

IUPAC(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESFc1ccc(F)c(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)c1
InChIInChI=1S/C15H14F2N2S/c16-9-5-6-11(17)10(7-9)14-8-20-15-18-12-3-1-2-4-13(12)19(14)15/h5-8,12-13H,1-4H2/t12-,13+/m1/s1
InChIKeyJJPQQAPZTJNMHT-OLZOCXBDSA-N
MW292.35 g/mol
LogP3.99
Rot. Bonds1

About (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 9420263) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID9420263
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESFc1ccc(F)c(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)c1
InChIInChI=1S/C15H14F2N2S/c16-9-5-6-11(17)10(7-9)14-8-20-15-18-12-3-1-2-4-13(12)19(14)15/h5-8,12-13H,1-4H2/t12-,13+/m1/s1
InChIKeyJJPQQAPZTJNMHT-OLZOCXBDSA-N
XLogP3.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 9420263) is (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is Fc1ccc(F)c(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)c1.
What is the InChIKey of (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is JJPQQAPZTJNMHT-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H14F2N2S/c16-9-5-6-11(17)10(7-9)14-8-20-15-18-12-3-1-2-4-13(12)19(14)15/h5-8,12-13H,1-4H2/t12-,13+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 292.35 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 9420263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).