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

C29H40N6O5S2Si — CID 155592292

About ethyl 5-(3-hydroxy-2-methoxypropyl)-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-hydroxy-2-methoxypropyl)-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 155592292) has the molecular formula C29H40N6O5S2Si and a molecular weight of 644.90 g/mol. Its IUPAC name is ethyl 5-(3-hydroxy-2-methoxypropyl)-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-hydroxy-2-methoxypropyl)-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: 155592292
• Molecular Formula: C29H40N6O5S2Si
• Molecular Weight: 644.90 g/mol
• Exact Mass: 644.23
• IUPAC Name: ethyl 5-(3-hydroxy-2-methoxypropyl)-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)OC
• InChI: InChI=1S/C29H40N6O5S2Si/c1-8-40-27(37)25-23(16-20(17-36)38-4)42-28(30-25)34(3)24-15-19(2)26(33-32-24)31-29-35(18-39-13-14-43(5,6)7)21-11-9-10-12-22(21)41-29/h9-12,15,20,36H,8,13-14,16-18H2,1-7H3/b31-29-
• InChIKey: ZLUQJGZFCBSMGR-YCNYHXFESA-N
• XLogP: 5.30
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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-(3-hydroxy-2-methoxypropyl)-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-hydroxy-2-methoxypropyl)-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592292) is ethyl 5-(3-hydroxy-2-methoxypropyl)-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-hydroxy-2-methoxypropyl)-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-hydroxy-2-methoxypropyl)-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)OC.

What is the InChIKey of ethyl 5-(3-hydroxy-2-methoxypropyl)-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 ZLUQJGZFCBSMGR-YCNYHXFESA-N. The full InChI is InChI=1S/C29H40N6O5S2Si/c1-8-40-27(37)25-23(16-20(17-36)38-4)42-28(30-25)34(3)24-15-19(2)26(33-32-24)31-29-35(18-39-13-14-43(5,6)7)21-11-9-10-12-22(21)41-29/h9-12,15,20,36H,8,13-14,16-18H2,1-7H3/b31-29-.

What are the key properties of ethyl 5-(3-hydroxy-2-methoxypropyl)-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-hydroxy-2-methoxypropyl)-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 644.90 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-hydroxy-2-methoxypropyl)-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 155592292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).