methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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

C62H78FN7O8S2Si2 — CID 155592300

IUPACmethyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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
SMILESCOC(=O)c1nc(N(CCCC(CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C62H78FN7O8S2Si2/c1-44-40-54(66-67-56(44)65-59-70(43-75-38-39-81(10,11)12)50-30-19-20-31-52(50)79-59)69(36-22-25-46(42-71)78-82(62(5,6)7,47-26-15-13-16-27-47)48-28-17-14-18-29-48)58-64-55(57(72)74-9)53(80-58)32-23-37-76-51-34-33-45(41-49(51)63)24-21-35-68(8)60(73)77-61(2,3)4/h13-20,26-31,33-34,40-41,46,71H,22-23,25,32,35-39,42-43H2,1-12H3/b65-59-
InChIKeyLLLSTRBFDDBWEL-CUTRZAATSA-N
MW1188.65 g/mol
LogP11.81
Rot. Bonds24

About methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 155592300) has the molecular formula C62H78FN7O8S2Si2 and a molecular weight of 1188.65 g/mol. Its IUPAC name is methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 CID155592300
Molecular FormulaC62H78FN7O8S2Si2
Molecular Weight1188.65 g/mol
Exact Mass1187.49
IUPAC Namemethyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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
SMILESCOC(=O)c1nc(N(CCCC(CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C62H78FN7O8S2Si2/c1-44-40-54(66-67-56(44)65-59-70(43-75-38-39-81(10,11)12)50-30-19-20-31-52(50)79-59)69(36-22-25-46(42-71)78-82(62(5,6)7,47-26-15-13-16-27-47)48-28-17-14-18-29-48)58-64-55(57(72)74-9)53(80-58)32-23-37-76-51-34-33-45(41-49(51)63)24-21-35-68(8)60(73)77-61(2,3)4/h13-20,26-31,33-34,40-41,46,71H,22-23,25,32,35-39,42-43H2,1-12H3/b65-59-
InChIKeyLLLSTRBFDDBWEL-CUTRZAATSA-N
XLogP11.81
TPSA162.96 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.65
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

Analyze methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 155592300) is methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 COC(=O)c1nc(N(CCCC(CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 LLLSTRBFDDBWEL-CUTRZAATSA-N. The full InChI is InChI=1S/C62H78FN7O8S2Si2/c1-44-40-54(66-67-56(44)65-59-70(43-75-38-39-81(10,11)12)50-30-19-20-31-52(50)79-59)69(36-22-25-46(42-71)78-82(62(5,6)7,47-26-15-13-16-27-47)48-28-17-14-18-29-48)58-64-55(57(72)74-9)53(80-58)32-23-37-76-51-34-33-45(41-49(51)63)24-21-35-68(8)60(73)77-61(2,3)4/h13-20,26-31,33-34,40-41,46,71H,22-23,25,32,35-39,42-43H2,1-12H3/b65-59-.
What are the key properties of methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 1188.65 g/mol, XLogP of 11.81, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-hydroxypentyl]-[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 155592300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).