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

C₂₉H₃₉N₇O₅S₃Si — CID 155592581

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

Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 155592581) has the molecular formula C₂₉H₃₉N₇O₅S₃Si and a molecular weight of 689.96 g/mol. Its IUPAC name is ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate
• PubChem CID: 155592581
• Molecular Formula: C₂₉H₃₉N₇O₅S₃Si
• Molecular Weight: 689.96 g/mol
• Exact Mass: 689.19
• IUPAC Name: ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1C1CN(S(C)(=O)=O)C1
• InChI: InChI=1S/C29H39N7O5S3Si/c1-8-41-27(37)24-25(20-16-35(17-20)44(4,38)39)43-28(30-24)34(3)23-15-19(2)26(33-32-23)31-29-36(18-40-13-14-45(5,6)7)21-11-9-10-12-22(21)42-29/h9-12,15,20H,8,13-14,16-18H2,1-7H3/b31-29-
• InChIKey: KRZHUSKKKBTZDV-YCNYHXFESA-N
• XLogP: 5.11
• TPSA: 132.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.96
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate (CID 155592581) is ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1C1CN(S(C)(=O)=O)C1.

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

The InChIKey is KRZHUSKKKBTZDV-YCNYHXFESA-N. The full InChI is InChI=1S/C29H39N7O5S3Si/c1-8-41-27(37)24-25(20-16-35(17-20)44(4,38)39)43-28(30-24)34(3)23-15-19(2)26(33-32-23)31-29-36(18-40-13-14-45(5,6)7)21-11-9-10-12-22(21)42-29/h9-12,15,20H,8,13-14,16-18H2,1-7H3/b31-29-.

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

Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 689.96 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-(1-methylsulfonylazetidin-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155592581 — identifiers, structure, computed properties (public domain)

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