2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

C20H17FN4O5S — CID 3079458

IUPAC2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(F)cc4)c(=O)nc3s2)cc1OC
InChIInChI=1S/C20H17FN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3
InChIKeyBTFGWGDIYVYBQM-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.52
Rot. Bonds6

About 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079458) has the molecular formula C20H17FN4O5S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079458
Molecular FormulaC20H17FN4O5S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(F)cc4)c(=O)nc3s2)cc1OC
InChIInChI=1S/C20H17FN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3
InChIKeyBTFGWGDIYVYBQM-UHFFFAOYSA-N
XLogP2.52
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 365515
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-chlorophenyl)-2-(3,5-dimethoxy-4-ethoxyphenyl)-
CID 3079455
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079456
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-
CID 3079457
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079459
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-
CID 3079460
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-methylphenyl)-
CID 3079461
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079462
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-
CID 3079463
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-methoxyphenyl)-
CID 3079464
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079465
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-nitrophenyl)-
CID 3079467

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079458) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is CCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(F)cc4)c(=O)nc3s2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is BTFGWGDIYVYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 444.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).