2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C18H14FN3O2S — CID 2919977

IUPAC2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(C2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-4-11(5-9-14)15-10-16(23)22-18(25-15)20-17(21-22)12-2-6-13(19)7-3-12/h2-9,15H,10H2,1H3
InChIKeyZHAJBOXCFPJDIP-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 2919977) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID2919977
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(C2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-4-11(5-9-14)15-10-16(23)22-18(25-15)20-17(21-22)12-2-6-13(19)7-3-12/h2-9,15H,10H2,1H3
InChIKeyZHAJBOXCFPJDIP-UHFFFAOYSA-N
XLogP3.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 2919977) is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is COc1ccc(C2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is ZHAJBOXCFPJDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-24-14-8-4-11(5-9-14)15-10-16(23)22-18(25-15)20-17(21-22)12-2-6-13(19)7-3-12/h2-9,15H,10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 355.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 2919977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).