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

C21H21N3O3S — CID 2916727

IUPAC5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCCOc1ccc(C2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-4-27-16-10-9-15(11-17(16)26-3)18-12-19(25)24-21(28-18)22-20(23-24)14-7-5-13(2)6-8-14/h5-11,18H,4,12H2,1-3H3
InChIKeyHKUIMJGRJIWOKA-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.54
Rot. Bonds5

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

5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 2916727) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID2916727
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCCOc1ccc(C2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-4-27-16-10-9-15(11-17(16)26-3)18-12-19(25)24-21(28-18)22-20(23-24)14-7-5-13(2)6-8-14/h5-11,18H,4,12H2,1-3H3
InChIKeyHKUIMJGRJIWOKA-UHFFFAOYSA-N
XLogP4.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 2916727) is 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is CCOc1ccc(C2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc1OC.
What is the InChIKey of 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is HKUIMJGRJIWOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-27-16-10-9-15(11-17(16)26-3)18-12-19(25)24-21(28-18)22-20(23-24)14-7-5-13(2)6-8-14/h5-11,18H,4,12H2,1-3H3.
What are the key properties of 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 395.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 2916727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).