3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C17H14FN4OS+ — CID 5141832

IUPAC3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccc[nH+]c2)sc2n1CN(c1cccc(F)c1)CN=2
InChIInChI=1S/C17H13FN4OS/c18-13-4-1-5-14(8-13)21-10-20-17-22(11-21)16(23)15(24-17)7-12-3-2-6-19-9-12/h1-9H,10-11H2/p+1
InChIKeyDCILRRKALYUWTB-UHFFFAOYSA-O
MW341.39 g/mol
LogP0.75
Rot. Bonds2

About 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 5141832) has the molecular formula C17H14FN4OS+ and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID5141832
Molecular FormulaC17H14FN4OS+
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccc[nH+]c2)sc2n1CN(c1cccc(F)c1)CN=2
InChIInChI=1S/C17H13FN4OS/c18-13-4-1-5-14(8-13)21-10-20-17-22(11-21)16(23)15(24-17)7-12-3-2-6-19-9-12/h1-9H,10-11H2/p+1
InChIKeyDCILRRKALYUWTB-UHFFFAOYSA-O
XLogP0.75
TPSA51.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 5141832) is 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccc[nH+]c2)sc2n1CN(c1cccc(F)c1)CN=2.
What is the InChIKey of 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is DCILRRKALYUWTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13FN4OS/c18-13-4-1-5-14(8-13)21-10-20-17-22(11-21)16(23)15(24-17)7-12-3-2-6-19-9-12/h1-9H,10-11H2/p+1.
What are the key properties of 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 341.39 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 5141832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).