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

C48H65FN7O9PS2Si — CID 155592307

IUPACmethyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOP(=O)(CCCN(c1cc(C)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)OC)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1)OCC
InChIInChI=1S/C48H65FN7O9PS2Si/c1-12-63-66(59,64-13-2)29-18-26-55(41-31-34(3)43(53-52-41)51-46-56(33-61-28-30-69(9,10)11)37-20-14-15-21-39(37)67-46)45-50-42(44(57)60-8)40(68-45)22-17-27-62-38-24-23-35(32-36(38)49)19-16-25-54(7)47(58)65-48(4,5)6/h14-15,20-21,23-24,31-32H,12-13,17-18,22,25-30,33H2,1-11H3/b51-46-
InChIKeyIPCJWPLBTQDILM-DHGZEODTSA-N
MW1026.28 g/mol
LogP10.75
Rot. Bonds23

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

methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592307) has the molecular formula C48H65FN7O9PS2Si and a molecular weight of 1026.28 g/mol. Its IUPAC name is methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155592307
Molecular FormulaC48H65FN7O9PS2Si
Molecular Weight1026.28 g/mol
Exact Mass1025.38
IUPAC Namemethyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOP(=O)(CCCN(c1cc(C)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)OC)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1)OCC
InChIInChI=1S/C48H65FN7O9PS2Si/c1-12-63-66(59,64-13-2)29-18-26-55(41-31-34(3)43(53-52-41)51-46-56(33-61-28-30-69(9,10)11)37-20-14-15-21-39(37)67-46)45-50-42(44(57)60-8)40(68-45)22-17-27-62-38-24-23-35(32-36(38)49)19-16-25-54(7)47(58)65-48(4,5)6/h14-15,20-21,23-24,31-32H,12-13,17-18,22,25-30,33H2,1-11H3/b51-46-
InChIKeyIPCJWPLBTQDILM-DHGZEODTSA-N
XLogP10.75
TPSA169.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.28
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155592307) is methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is CCOP(=O)(CCCN(c1cc(C)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)OC)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1)OCC.
What is the InChIKey of methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IPCJWPLBTQDILM-DHGZEODTSA-N. The full InChI is InChI=1S/C48H65FN7O9PS2Si/c1-12-63-66(59,64-13-2)29-18-26-55(41-31-34(3)43(53-52-41)51-46-56(33-61-28-30-69(9,10)11)37-20-14-15-21-39(37)67-46)45-50-42(44(57)60-8)40(68-45)22-17-27-62-38-24-23-35(32-36(38)49)19-16-25-54(7)47(58)65-48(4,5)6/h14-15,20-21,23-24,31-32H,12-13,17-18,22,25-30,33H2,1-11H3/b51-46-.
What are the key properties of methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1026.28 g/mol, XLogP of 10.75, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-diethoxyphosphorylpropyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).