2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C35H39FN8O3S2 — CID 155592274

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592274) has the molecular formula C35H39FN8O3S2 and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592274
• Molecular Formula: C35H39FN8O3S2
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.26
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
• SMILES: CNCC#Cc1ccc(OCCCc2sc(N(CCC[N+](C)(C)C)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)[O-])c(F)c1
• InChI: InChI=1S/C35H39FN8O3S2/c1-23-21-30(41-42-32(23)40-34-38-26-12-6-7-13-28(26)48-34)43(18-10-19-44(3,4)5)35-39-31(33(45)46)29(49-35)14-9-20-47-27-16-15-24(22-25(27)36)11-8-17-37-2/h6-7,12-13,15-16,21-22,37H,9-10,14,17-20H2,1-5H3,(H-,38,40,42,45,46)
• InChIKey: OVSZPAYZHRGCBI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
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 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155592274) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is CNCC#Cc1ccc(OCCCc2sc(N(CCC[N+](C)(C)C)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)[O-])c(F)c1.

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

The InChIKey is OVSZPAYZHRGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O3S2/c1-23-21-30(41-42-32(23)40-34-38-26-12-6-7-13-28(26)48-34)43(18-10-19-44(3,4)5)35-39-31(33(45)46)29(49-35)14-9-20-47-27-16-15-24(22-25(27)36)11-8-17-37-2/h6-7,12-13,15-16,21-22,37H,9-10,14,17-20H2,1-5H3,(H-,38,40,42,45,46).

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 702.88 g/mol, XLogP of 4.91, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[3-(trimethylazaniumyl)propyl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).