2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C33H38FN7O4S2 — CID 155592795

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592795) has the molecular formula C33H38FN7O4S2 and a molecular weight of 679.84 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592795
• Molecular Formula: C33H38FN7O4S2
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.24
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNCCCc1ccc(OCCCc2sc(N(CCCCO)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C33H38FN7O4S2/c1-21-19-28(39-40-30(21)38-32-36-24-10-3-4-11-26(24)46-32)41(16-5-6-17-42)33-37-29(31(43)44)27(47-33)12-8-18-45-25-14-13-22(20-23(25)34)9-7-15-35-2/h3-4,10-11,13-14,19-20,35,42H,5-9,12,15-18H2,1-2H3,(H,43,44)(H,36,38,40)
• InChIKey: ODHPDQWILMODCY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 145.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592795) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCCCc1ccc(OCCCc2sc(N(CCCCO)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]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ODHPDQWILMODCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O4S2/c1-21-19-28(39-40-30(21)38-32-36-24-10-3-4-11-26(24)46-32)41(16-5-6-17-42)33-37-29(31(43)44)27(47-33)12-8-18-45-25-14-13-22(20-23(25)34)9-7-15-35-2/h3-4,10-11,13-14,19-20,35,42H,5-9,12,15-18H2,1-2H3,(H,43,44)(H,36,38,40).

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 679.84 g/mol, XLogP of 6.51, 18 rotatable bonds, 4 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]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).