ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C20H21N5O5S — CID 43993199

About ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 43993199) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
• PubChem CID: 43993199
• Molecular Formula: C20H21N5O5S
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.13
• IUPAC Name: ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1nnc(CC)s1
• InChI: InChI=1S/C20H21N5O5S/c1-4-16-22-23-20(31-16)21-15(26)11-30-14-10-17(27)25(13-8-6-12(3)7-9-13)24-18(14)19(28)29-5-2/h6-10H,4-5,11H2,1-3H3,(H,21,23,26)
• InChIKey: HAWBQDHNOWKBIN-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 125.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?

The IUPAC name of ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 43993199) is ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?

The canonical SMILES for ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1nnc(CC)s1.

What is the InChIKey of ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?

The InChIKey is HAWBQDHNOWKBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-4-16-22-23-20(31-16)21-15(26)11-30-14-10-17(27)25(13-8-6-12(3)7-9-13)24-18(14)19(28)29-5-2/h6-10H,4-5,11H2,1-3H3,(H,21,23,26).

What are the key properties of ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?

ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 43993199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).