ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

C33H34FN7O3S2 — CID 163384783

About ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 163384783) has the molecular formula C33H34FN7O3S2 and a molecular weight of 659.81 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 163384783
• Molecular Formula: C33H34FN7O3S2
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.21
• IUPAC Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
• InChI: InChI=1S/C33H34FN7O3S2/c1-6-43-31(42)29-27(14-10-18-44-25-16-15-22(20-23(25)34)11-9-17-40(3)4)46-33(36-29)41(5)28-19-21(2)30(39-38-28)37-32-35-24-12-7-8-13-26(24)45-32/h7-8,12-13,15-16,19-20H,6,10,14,17-18H2,1-5H3,(H,35,37,39)
• InChIKey: VIBXJGDRFRTNFB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	6.60
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 163384783) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.

What is the InChIKey of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The InChIKey is VIBXJGDRFRTNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3S2/c1-6-43-31(42)29-27(14-10-18-44-25-16-15-22(20-23(25)34)11-9-17-40(3)4)46-33(36-29)41(5)28-19-21(2)30(39-38-28)37-32-35-24-12-7-8-13-26(24)45-32/h7-8,12-13,15-16,19-20H,6,10,14,17-18H2,1-5H3,(H,35,37,39).

What are the key properties of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 659.81 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163384783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).