5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium

C39H46FN8O5S2+ — CID 155592805

About 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium

5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium (PubChem CID 155592805) has the molecular formula C39H46FN8O5S2+ and a molecular weight of 789.98 g/mol. Its IUPAC name is 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium
• PubChem CID: 155592805
• Molecular Formula: C39H46FN8O5S2+
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.30
• IUPAC Name: 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium
• SMILES: Cc1cc(N(CCCCC[N+](C)(C)CC(=O)O)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C39H45FN8O5S2/c1-26-23-33(44-45-36(26)43-38-41-29-14-7-8-15-31(29)54-38)47(20-9-6-10-21-48(4,5)25-34(49)50)39-42-35(37(51)52)32(55-39)16-12-22-53-30-18-17-27(24-28(30)40)13-11-19-46(2)3/h7-8,14-15,17-18,23-24H,6,9-10,12,16,19-22,25H2,1-5H3,(H2-,41,43,45,49,50,51,52)/p+1
• InChIKey: HXIDLQHLIGVRIA-UHFFFAOYSA-O
• XLogP: 6.83
• TPSA: 153.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium?

The IUPAC name of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium (CID 155592805) is 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium.

What is the SMILES notation for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium?

The canonical SMILES for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium is Cc1cc(N(CCCCC[N+](C)(C)CC(=O)O)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium?

The InChIKey is HXIDLQHLIGVRIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H45FN8O5S2/c1-26-23-33(44-45-36(26)43-38-41-29-14-7-8-15-31(29)54-38)47(20-9-6-10-21-48(4,5)25-34(49)50)39-42-35(37(51)52)32(55-39)16-12-22-53-30-18-17-27(24-28(30)40)13-11-19-46(2)3/h7-8,14-15,17-18,23-24H,6,9-10,12,16,19-22,25H2,1-5H3,(H2-,41,43,45,49,50,51,52)/p+1.

What are the key properties of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium?

5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium has a molecular weight of 789.98 g/mol, XLogP of 6.83, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]amino]pentyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 155592805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).