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

C21H20FN3O3S — CID 4050663

IUPAC2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCCOc1ccc(-c2nc3n(n2)C(=O)CC(c2cccc(F)c2)S3)cc1OCC
InChIInChI=1S/C21H20FN3O3S/c1-3-27-16-9-8-14(11-17(16)28-4-2)20-23-21-25(24-20)19(26)12-18(29-21)13-6-5-7-15(22)10-13/h5-11,18H,3-4,12H2,1-2H3
InChIKeyAPMZSQUCPGSALH-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.76
Rot. Bonds6

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

2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 4050663) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID4050663
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCCOc1ccc(-c2nc3n(n2)C(=O)CC(c2cccc(F)c2)S3)cc1OCC
InChIInChI=1S/C21H20FN3O3S/c1-3-27-16-9-8-14(11-17(16)28-4-2)20-23-21-25(24-20)19(26)12-18(29-21)13-6-5-7-15(22)10-13/h5-11,18H,3-4,12H2,1-2H3
InChIKeyAPMZSQUCPGSALH-UHFFFAOYSA-N
XLogP4.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 4050663) is 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is CCOc1ccc(-c2nc3n(n2)C(=O)CC(c2cccc(F)c2)S3)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is APMZSQUCPGSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-27-16-9-8-14(11-17(16)28-4-2)20-23-21-25(24-20)19(26)12-18(29-21)13-6-5-7-15(22)10-13/h5-11,18H,3-4,12H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 413.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 4050663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).