ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate

C35H42N8O3S2 — CID 155593798

About ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593798) has the molecular formula C35H42N8O3S2 and a molecular weight of 686.91 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155593798
• Molecular Formula: C35H42N8O3S2
• Molecular Weight: 686.91 g/mol
• Exact Mass: 686.28
• IUPAC Name: ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC2(CCCOC)CCCCC2)c1C
• InChI: InChI=1S/C35H42N8O3S2/c1-5-46-32(44)28-29(25-20-36-43(23(25)3)21-35(17-11-19-45-4)15-9-6-10-16-35)48-34(38-28)42-18-14-24-22(2)30(40-41-31(24)42)39-33-37-26-12-7-8-13-27(26)47-33/h7-8,12-13,20H,5-6,9-11,14-19,21H2,1-4H3,(H,37,39,40)
• InChIKey: KATTXDWVUSOCGO-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 120.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.91
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate (CID 155593798) is ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC2(CCCOC)CCCCC2)c1C.

What is the InChIKey of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is KATTXDWVUSOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O3S2/c1-5-46-32(44)28-29(25-20-36-43(23(25)3)21-35(17-11-19-45-4)15-9-6-10-16-35)48-34(38-28)42-18-14-24-22(2)30(40-41-31(24)42)39-33-37-26-12-7-8-13-27(26)47-33/h7-8,12-13,20H,5-6,9-11,14-19,21H2,1-4H3,(H,37,39,40).

What are the key properties of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 686.91 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).