methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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

C48H62FN7O8S2Si — CID 155592291

IUPACmethyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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(CCC2COC(C)(C)O2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C48H62FN7O8S2Si/c1-32-28-40(52-53-42(32)51-45-56(31-60-26-27-67(9,10)11)36-17-12-13-18-38(36)65-45)55(24-22-34-30-62-48(5,6)63-34)44-50-41(43(57)59-8)39(66-44)19-15-25-61-37-21-20-33(29-35(37)49)16-14-23-54(7)46(58)64-47(2,3)4/h12-13,17-18,20-21,28-29,34H,15,19,22-27,30-31H2,1-11H3/b51-45-
InChIKeyMJBCTYUOGJBMFV-AIQWSDQQSA-N
MW976.28 g/mol
LogP9.64
Rot. Bonds18

About methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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 155592291) has the molecular formula C48H62FN7O8S2Si and a molecular weight of 976.28 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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 CID155592291
Molecular FormulaC48H62FN7O8S2Si
Molecular Weight976.28 g/mol
Exact Mass975.39
IUPAC Namemethyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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(CCC2COC(C)(C)O2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C48H62FN7O8S2Si/c1-32-28-40(52-53-42(32)51-45-56(31-60-26-27-67(9,10)11)36-17-12-13-18-38(36)65-45)55(24-22-34-30-62-48(5,6)63-34)44-50-41(43(57)59-8)39(66-44)19-15-25-61-37-21-20-33(29-35(37)49)16-14-23-54(7)46(58)64-47(2,3)4/h12-13,17-18,20-21,28-29,34H,15,19,22-27,30-31H2,1-11H3/b51-45-
InChIKeyMJBCTYUOGJBMFV-AIQWSDQQSA-N
XLogP9.64
TPSA151.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.28
LogP ≤ 59.64
H-Bond Donors ≤ 50
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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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 155592291) is methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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(CCC2COC(C)(C)O2)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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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 MJBCTYUOGJBMFV-AIQWSDQQSA-N. The full InChI is InChI=1S/C48H62FN7O8S2Si/c1-32-28-40(52-53-42(32)51-45-56(31-60-26-27-67(9,10)11)36-17-12-13-18-38(36)65-45)55(24-22-34-30-62-48(5,6)63-34)44-50-41(43(57)59-8)39(66-44)19-15-25-61-37-21-20-33(29-35(37)49)16-14-23-54(7)46(58)64-47(2,3)4/h12-13,17-18,20-21,28-29,34H,15,19,22-27,30-31H2,1-11H3/b51-45-.
What are the key properties of methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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 976.28 g/mol, XLogP of 9.64, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl-[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 155592291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).