ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C42H54FN7O5S2Si — CID 155592305

About ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592305) has the molecular formula C42H54FN7O5S2Si and a molecular weight of 848.16 g/mol. Its IUPAC name is ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592305
• Molecular Formula: C42H54FN7O5S2Si
• Molecular Weight: 848.16 g/mol
• Exact Mass: 847.34
• IUPAC Name: ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N(CCCOC)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
• InChI: InChI=1S/C42H54FN7O5S2Si/c1-9-54-40(51)38-36(18-13-24-55-34-20-19-31(28-32(34)43)15-12-21-48(3)4)57-41(44-38)49(22-14-23-52-5)37-27-30(2)39(47-46-37)45-42-50(29-53-25-26-58(6,7)8)33-16-10-11-17-35(33)56-42/h10-11,16-17,19-20,27-28H,9,13-14,18,21-26,29H2,1-8H3/b45-42-
• InChIKey: MZENXNCDKDXTNW-BHYVKQBPSA-N
• XLogP: 8.22
• TPSA: 116.43 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.16
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592305) is ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCCOC)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.

What is the InChIKey of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is MZENXNCDKDXTNW-BHYVKQBPSA-N. The full InChI is InChI=1S/C42H54FN7O5S2Si/c1-9-54-40(51)38-36(18-13-24-55-34-20-19-31(28-32(34)43)15-12-21-48(3)4)57-41(44-38)49(22-14-23-52-5)37-27-30(2)39(47-46-37)45-42-50(29-53-25-26-58(6,7)8)33-16-10-11-17-35(33)56-42/h10-11,16-17,19-20,27-28H,9,13-14,18,21-26,29H2,1-8H3/b45-42-.

What are the key properties of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 848.16 g/mol, XLogP of 8.22, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-methoxypropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).