ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate

C30H40N6O4S2Si — CID 155593668

About ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate

ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593668) has the molecular formula C30H40N6O4S2Si and a molecular weight of 640.91 g/mol. Its IUPAC name is ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155593668
• Molecular Formula: C30H40N6O4S2Si
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.23
• IUPAC Name: ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCCc3c2nnc(/N=c2\sc4ccccc4n2COCC[Si](C)(C)C)c3C)sc1CCCO
• InChI: InChI=1S/C30H40N6O4S2Si/c1-6-40-28(38)25-24(14-10-16-37)42-29(31-25)35-15-9-11-21-20(2)26(33-34-27(21)35)32-30-36(19-39-17-18-43(3,4)5)22-12-7-8-13-23(22)41-30/h7-8,12-13,37H,6,9-11,14-19H2,1-5H3/b32-30-
• InChIKey: HRAZMKAPGLWDPX-GCUVURNUSA-N
• XLogP: 5.99
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
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-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate (CID 155593668) is ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCCc3c2nnc(/N=c2\sc4ccccc4n2COCC[Si](C)(C)C)c3C)sc1CCCO.

What is the InChIKey of ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is HRAZMKAPGLWDPX-GCUVURNUSA-N. The full InChI is InChI=1S/C30H40N6O4S2Si/c1-6-40-28(38)25-24(14-10-16-37)42-29(31-25)35-15-9-11-21-20(2)26(33-34-27(21)35)32-30-36(19-39-17-18-43(3,4)5)22-12-7-8-13-23(22)41-30/h7-8,12-13,37H,6,9-11,14-19H2,1-5H3/b32-30-.

What are the key properties of ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 640.91 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-hydroxypropyl)-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).