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

C₃₈H₆₀N₆O₅S₂Si₂ — CID 155592330

About Ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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 155592330) has the molecular formula C₃₈H₆₀N₆O₅S₂Si₂ and a molecular weight of 801.24 g/mol. Its IUPAC name is ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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: 155592330
• Molecular Formula: C₃₈H₆₀N₆O₅S₂Si₂
• Molecular Weight: 801.24 g/mol
• Exact Mass: 800.36
• IUPAC Name: ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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)sc1CC(CO[Si](C(C)C)(C(C)C)C(C)C)OC
• InChI: InChI=1S/C38H60N6O5S2Si2/c1-14-48-36(45)34-32(22-29(46-10)23-49-53(25(2)3,26(4)5)27(6)7)51-37(39-34)43(9)33-21-28(8)35(42-41-33)40-38-44(24-47-19-20-52(11,12)13)30-17-15-16-18-31(30)50-38/h15-18,21,25-27,29H,14,19-20,22-24H2,1-13H3/b40-38-
• InChIKey: VBQAOKFULGPZOZ-QMRMMQACSA-N
• XLogP: 9.50
• TPSA: 113.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.24
LogP ≤ 5	9.50
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 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592330) is ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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)sc1CC(CO[Si](C(C)C)(C(C)C)C(C)C)OC.

What is the InChIKey of Ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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 VBQAOKFULGPZOZ-QMRMMQACSA-N. The full InChI is InChI=1S/C38H60N6O5S2Si2/c1-14-48-36(45)34-32(22-29(46-10)23-49-53(25(2)3,26(4)5)27(6)7)51-37(39-34)43(9)33-21-28(8)35(42-41-33)40-38-44(24-47-19-20-52(11,12)13)30-17-15-16-18-31(30)50-38/h15-18,21,25-27,29H,14,19-20,22-24H2,1-13H3/b40-38-.

What are the key properties of Ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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 801.24 g/mol, XLogP of 9.50, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-[2-methoxy-3-tri(propan-2-yl)silyloxypropyl]-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 155592330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155592330 — identifiers, structure, computed properties (public domain)

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