methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C50H71FN10O4S2Si — CID 155592977

IUPACmethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCCNCCCN2CCN(C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C50H71FN10O4S2Si/c1-38-35-45(55-56-47(38)54-50-61(37-64-33-34-68(6,7)8)41-18-10-11-19-43(41)66-50)60(27-13-9-12-23-52-24-16-26-59-30-28-58(4)29-31-59)49-53-46(48(62)63-5)44(67-49)20-15-32-65-42-22-21-39(36-40(42)51)17-14-25-57(2)3/h10-11,18-19,21-22,35-36,52H,9,12-13,15-16,20,23-34,37H2,1-8H3/b54-50-
InChIKeyBYIAYAPTZXZNLF-VPXDHGQHSA-N
MW987.40 g/mol
LogP8.19
Rot. Bonds25

About methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592977) has the molecular formula C50H71FN10O4S2Si and a molecular weight of 987.40 g/mol. Its IUPAC name is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592977
Molecular FormulaC50H71FN10O4S2Si
Molecular Weight987.40 g/mol
Exact Mass986.49
IUPAC Namemethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCCNCCCN2CCN(C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C50H71FN10O4S2Si/c1-38-35-45(55-56-47(38)54-50-61(37-64-33-34-68(6,7)8)41-18-10-11-19-43(41)66-50)60(27-13-9-12-23-52-24-16-26-59-30-28-58(4)29-31-59)49-53-46(48(62)63-5)44(67-49)20-15-32-65-42-22-21-39(36-40(42)51)17-14-25-57(2)3/h10-11,18-19,21-22,35-36,52H,9,12-13,15-16,20,23-34,37H2,1-8H3/b54-50-
InChIKeyBYIAYAPTZXZNLF-VPXDHGQHSA-N
XLogP8.19
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.40
LogP ≤ 58.19
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 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592977) is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(CCCCCNCCCN2CCN(C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BYIAYAPTZXZNLF-VPXDHGQHSA-N. The full InChI is InChI=1S/C50H71FN10O4S2Si/c1-38-35-45(55-56-47(38)54-50-61(37-64-33-34-68(6,7)8)41-18-10-11-19-43(41)66-50)60(27-13-9-12-23-52-24-16-26-59-30-28-58(4)29-31-59)49-53-46(48(62)63-5)44(67-49)20-15-32-65-42-22-21-39(36-40(42)51)17-14-25-57(2)3/h10-11,18-19,21-22,35-36,52H,9,12-13,15-16,20,23-34,37H2,1-8H3/b54-50-.
What are the key properties of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 987.40 g/mol, XLogP of 8.19, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).