[4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C16H16F2N3O2S+ — CID 9023516

IUPAC[4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(OC(F)F)cc1)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H15F2N3O2S/c1-20(9-11-2-4-13(5-3-11)23-15(17)18)10-12-8-14(22)21-6-7-24-16(21)19-12/h2-8,15H,9-10H2,1H3/p+1
InChIKeyOAERDNVOOQHJIL-UHFFFAOYSA-O
MW352.39 g/mol
LogP1.57
Rot. Bonds6

About [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

[4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 9023516) has the molecular formula C16H16F2N3O2S+ and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID9023516
Molecular FormulaC16H16F2N3O2S+
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name[4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(OC(F)F)cc1)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H15F2N3O2S/c1-20(9-11-2-4-13(5-3-11)23-15(17)18)10-12-8-14(22)21-6-7-24-16(21)19-12/h2-8,15H,9-10H2,1H3/p+1
InChIKeyOAERDNVOOQHJIL-UHFFFAOYSA-O
XLogP1.57
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 9023516) is [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is C[NH+](Cc1ccc(OC(F)F)cc1)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is OAERDNVOOQHJIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15F2N3O2S/c1-20(9-11-2-4-13(5-3-11)23-15(17)18)10-12-8-14(22)21-6-7-24-16(21)19-12/h2-8,15H,9-10H2,1H3/p+1.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
[4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 352.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 9023516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).