ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H20FN5O3S3 — CID 18562778

About ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18562778) has the molecular formula C23H20FN5O3S3 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18562778
• Molecular Formula: C23H20FN5O3S3
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.07
• IUPAC Name: ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)nc1C
• InChI: InChI=1S/C23H20FN5O3S3/c1-4-32-22(31)20-13(3)26-23(35-20)27-17(30)11-33-18-10-9-16(28-29-18)19-12(2)25-21(34-19)14-5-7-15(24)8-6-14/h5-10H,4,11H2,1-3H3,(H,26,27,30)
• InChIKey: QUBMVWXULQPFNC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 18562778) is ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)nc1C.

What is the InChIKey of ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is QUBMVWXULQPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S3/c1-4-32-22(31)20-13(3)26-23(35-20)27-17(30)11-33-18-10-9-16(28-29-18)19-12(2)25-21(34-19)14-5-7-15(24)8-6-14/h5-10H,4,11H2,1-3H3,(H,26,27,30).

What are the key properties of ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).