5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid

C₄₅H₅₄FN₇O₆S₂Si — CID 155592281

About 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid

5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592281) has the molecular formula C₄₅H₅₄FN₇O₆S₂Si and a molecular weight of 900.19 g/mol. Its IUPAC name is 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592281
• Molecular Formula: C₄₅H₅₄FN₇O₆S₂Si
• Molecular Weight: 900.19 g/mol
• Exact Mass: 899.33
• IUPAC Name: 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid
• SMILES: C#CCCCN(c1cc(C)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1
• InChI: InChI=1S/C45H54FN7O6S2Si/c1-10-11-14-24-52(38-28-31(2)40(50-49-38)48-43-53(30-57-26-27-62(7,8)9)34-18-12-13-19-36(34)60-43)42-47-39(41(54)55)37(61-42)20-16-25-58-35-22-21-32(29-33(35)46)17-15-23-51(6)44(56)59-45(3,4)5/h1,12-13,18-19,21-22,28-29H,11,14,16,20,23-27,30H2,2-9H3,(H,54,55)/b48-43-
• InChIKey: YPIORNNBOXNQJV-HKTXRNFJSA-N
• XLogP: 9.42
• TPSA: 144.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.19
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid (CID 155592281) is 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid is C#CCCCN(c1cc(C)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1.

What is the InChIKey of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is YPIORNNBOXNQJV-HKTXRNFJSA-N. The full InChI is InChI=1S/C45H54FN7O6S2Si/c1-10-11-14-24-52(38-28-31(2)40(50-49-38)48-43-53(30-57-26-27-62(7,8)9)34-18-12-13-19-36(34)60-43)42-47-39(41(54)55)37(61-42)20-16-25-58-35-22-21-32(29-33(35)46)17-15-23-51(6)44(56)59-45(3,4)5/h1,12-13,18-19,21-22,28-29H,11,14,16,20,23-27,30H2,2-9H3,(H,54,55)/b48-43-.

What are the key properties of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid?

5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 900.19 g/mol, XLogP of 9.42, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-pent-4-ynylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155592281 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.