[5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium

C37H43FIN8O4S2+ — CID 170596903

About [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium

[5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium (PubChem CID 170596903) has the molecular formula C37H43FIN8O4S2+ and a molecular weight of 873.84 g/mol. Its IUPAC name is [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium
• PubChem CID: 170596903
• Molecular Formula: C37H43FIN8O4S2+
• Molecular Weight: 873.84 g/mol
• Exact Mass: 873.19
• IUPAC Name: [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium
• SMILES: Cc1cc(N(CCCC(O)C[N+](C)(C)C)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)I)cc3F)s2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C37H42FIN8O4S2/c1-24-21-32(43-44-34(24)42-36-40-28-13-6-7-14-30(28)52-36)46(19-9-12-26(48)23-47(3,4)5)37-41-33(35(49)50)31(53-37)15-10-20-51-29-17-16-25(22-27(29)38)11-8-18-45(2)39/h6-7,13-14,16-17,21-22,26,48H,9-10,12,15,18-20,23H2,1-5H3,(H-,40,42,44,49,50)/p+1
• InChIKey: RVFVRFSRTTXQBZ-UHFFFAOYSA-O
• XLogP: 7.06
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.84
LogP ≤ 5	7.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium?

The IUPAC name of [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium (CID 170596903) is [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium.

What is the SMILES notation for [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium?

The canonical SMILES for [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium is Cc1cc(N(CCCC(O)C[N+](C)(C)C)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)I)cc3F)s2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium?

The InChIKey is RVFVRFSRTTXQBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H42FIN8O4S2/c1-24-21-32(43-44-34(24)42-36-40-28-13-6-7-14-30(28)52-36)46(19-9-12-26(48)23-47(3,4)5)37-41-33(35(49)50)31(53-37)15-10-20-51-29-17-16-25(22-27(29)38)11-8-18-45(2)39/h6-7,13-14,16-17,21-22,26,48H,9-10,12,15,18-20,23H2,1-5H3,(H-,40,42,44,49,50)/p+1.

What are the key properties of [5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium?

[5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-carboxy-5-[3-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium has a molecular weight of 873.84 g/mol, XLogP of 7.06, 17 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-[2-fluoro-4-[3-[iodo(methyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-2-yl]amino]-2-hydroxypentyl]-trimethylazanium is sourced from PubChem (CID 170596903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).