Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C₃₄H₄₈N₆O₄S₂Si — CID 155592683

About Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592683) has the molecular formula C₃₄H₄₈N₆O₄S₂Si and a molecular weight of 697.02 g/mol. Its IUPAC name is ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[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-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592683
• Molecular Formula: C₃₄H₄₈N₆O₄S₂Si
• Molecular Weight: 697.02 g/mol
• Exact Mass: 696.29
• IUPAC Name: ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[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(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOC1CCCCC1
• InChI: InChI=1S/C34H48N6O4S2Si/c1-7-43-32(41)30-28(18-13-19-44-25-14-9-8-10-15-25)46-33(35-30)39(3)29-22-24(2)31(38-37-29)36-34-40(23-42-20-21-47(4,5)6)26-16-11-12-17-27(26)45-34/h11-12,16-17,22,25H,7-10,13-15,18-21,23H2,1-6H3/b36-34-
• InChIKey: GJPQRNKHSLITFA-ZSWXBHCYSA-N
• XLogP: 8.03
• TPSA: 103.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.02
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[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-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592683) is ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[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-cyclohexyloxypropyl)-2-[methyl-[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-cyclohexyloxypropyl)-2-[methyl-[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(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOC1CCCCC1.

What is the InChIKey of Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is GJPQRNKHSLITFA-ZSWXBHCYSA-N. The full InChI is InChI=1S/C34H48N6O4S2Si/c1-7-43-32(41)30-28(18-13-19-44-25-14-9-8-10-15-25)46-33(35-30)39(3)29-22-24(2)31(38-37-29)36-34-40(23-42-20-21-47(4,5)6)26-16-11-12-17-27(26)45-34/h11-12,16-17,22,25H,7-10,13-15,18-21,23H2,1-6H3/b36-34-.

What are the key properties of Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[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 697.02 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-(3-cyclohexyloxypropyl)-2-[methyl-[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 155592683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155592683 — identifiers, structure, computed properties (public domain)

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