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

C40H40FN7O6S2 — CID 175572818

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175572818) has the molecular formula C40H40FN7O6S2 and a molecular weight of 797.94 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175572818
• Molecular Formula: C40H40FN7O6S2
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.25
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(CNCC#Cc2ccc(OCCCc3sc(N(CCC(O)CO)c4cc(C)c(Nc5nc6ccccc6s5)nn4)nc3C(=O)O)c(F)c2)cc1
• InChI: InChI=1S/C40H40FN7O6S2/c1-25-21-35(46-47-37(25)45-39-43-31-8-3-4-9-33(31)55-39)48(19-17-28(50)24-49)40-44-36(38(51)52)34(56-40)10-6-20-54-32-16-13-26(22-30(32)41)7-5-18-42-23-27-11-14-29(53-2)15-12-27/h3-4,8-9,11-16,21-22,28,42,49-50H,6,10,17-20,23-24H2,1-2H3,(H,51,52)(H,43,45,47)
• InChIKey: HRYQLHDMOBFIPL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 175.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.94
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 175572818) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]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]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(CNCC#Cc2ccc(OCCCc3sc(N(CCC(O)CO)c4cc(C)c(Nc5nc6ccccc6s5)nn4)nc3C(=O)O)c(F)c2)cc1.

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

The InChIKey is HRYQLHDMOBFIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN7O6S2/c1-25-21-35(46-47-37(25)45-39-43-31-8-3-4-9-33(31)55-39)48(19-17-28(50)24-49)40-44-36(38(51)52)34(56-40)10-6-20-54-32-16-13-26(22-30(32)41)7-5-18-42-23-27-11-14-29(53-2)15-12-27/h3-4,8-9,11-16,21-22,28,42,49-50H,6,10,17-20,23-24H2,1-2H3,(H,51,52)(H,43,45,47).

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 797.94 g/mol, XLogP of 6.48, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3,4-dihydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-[(4-methoxyphenyl)methylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175572818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).