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

C31H40N6O5S2Si — CID 155592369

About ethyl 5-(3-hydroxyprop-1-ynyl)-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-hydroxyprop-1-ynyl)-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 155592369) has the molecular formula C31H40N6O5S2Si and a molecular weight of 668.92 g/mol. Its IUPAC name is ethyl 5-(3-hydroxyprop-1-ynyl)-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-hydroxyprop-1-ynyl)-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: 155592369
• Molecular Formula: C31H40N6O5S2Si
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.23
• IUPAC Name: ethyl 5-(3-hydroxyprop-1-ynyl)-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)sc1C#CCO
• InChI: InChI=1S/C31H40N6O5S2Si/c1-7-42-29(39)27-25(14-10-16-38)44-30(32-27)36(15-11-17-40-3)26-20-22(2)28(35-34-26)33-31-37(21-41-18-19-45(4,5)6)23-12-8-9-13-24(23)43-31/h8-9,12-13,20,38H,7,11,15-19,21H2,1-6H3/b33-31-
• InChIKey: KZBWRIJNCPYTGC-FPODKLOTSA-N
• XLogP: 5.50
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	5.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-hydroxyprop-1-ynyl)-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-hydroxyprop-1-ynyl)-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 155592369) is ethyl 5-(3-hydroxyprop-1-ynyl)-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-hydroxyprop-1-ynyl)-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-hydroxyprop-1-ynyl)-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)sc1C#CCO.

What is the InChIKey of ethyl 5-(3-hydroxyprop-1-ynyl)-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 KZBWRIJNCPYTGC-FPODKLOTSA-N. The full InChI is InChI=1S/C31H40N6O5S2Si/c1-7-42-29(39)27-25(14-10-16-38)44-30(32-27)36(15-11-17-40-3)26-20-22(2)28(35-34-26)33-31-37(21-41-18-19-45(4,5)6)23-12-8-9-13-24(23)43-31/h8-9,12-13,20,38H,7,11,15-19,21H2,1-6H3/b33-31-.

What are the key properties of ethyl 5-(3-hydroxyprop-1-ynyl)-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-hydroxyprop-1-ynyl)-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 668.92 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-hydroxyprop-1-ynyl)-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 155592369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).