1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane

C19H20F2N4OS2 — CID 162558788

IUPAC1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane
SMILESCCC(F)(F)c1ccc(C(C)S(C)(=O)=Nc2nc(-c3cccnc3)cs2)cn1
InChIInChI=1S/C19H20F2N4OS2/c1-4-19(20,21)17-8-7-14(11-23-17)13(2)28(3,26)25-18-24-16(12-27-18)15-6-5-9-22-10-15/h5-13H,4H2,1-3H3
InChIKeyFYORSXFLKWWRDT-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.59
Rot. Bonds6

About 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane

1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane (PubChem CID 162558788) has the molecular formula C19H20F2N4OS2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane.

Molecular Properties

Compound Name1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane
PubChem CID162558788
Molecular FormulaC19H20F2N4OS2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane
SMILESCCC(F)(F)c1ccc(C(C)S(C)(=O)=Nc2nc(-c3cccnc3)cs2)cn1
InChIInChI=1S/C19H20F2N4OS2/c1-4-19(20,21)17-8-7-14(11-23-17)13(2)28(3,26)25-18-24-16(12-27-18)15-6-5-9-22-10-15/h5-13H,4H2,1-3H3
InChIKeyFYORSXFLKWWRDT-UHFFFAOYSA-N
XLogP5.59
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane?
The IUPAC name of 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane (CID 162558788) is 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane.
What is the SMILES notation for 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane?
The canonical SMILES for 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane is CCC(F)(F)c1ccc(C(C)S(C)(=O)=Nc2nc(-c3cccnc3)cs2)cn1.
What is the InChIKey of 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane?
The InChIKey is FYORSXFLKWWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4OS2/c1-4-19(20,21)17-8-7-14(11-23-17)13(2)28(3,26)25-18-24-16(12-27-18)15-6-5-9-22-10-15/h5-13H,4H2,1-3H3.
What are the key properties of 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane?
1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane has a molecular weight of 422.53 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoropropyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-pyridin-3-yl-1,3-thiazol-2-yl)imino]-λ6-sulfane is sourced from PubChem (CID 162558788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).