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

C39H49N7O4S2Si — CID 155592793

IUPACethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1
InChIInChI=1S/C39H49N7O4S2Si/c1-9-49-37(47)35-33(17-13-23-50-30-20-18-29(19-21-30)14-12-22-44(3)4)52-38(40-35)45(5)34-26-28(2)36(43-42-34)41-39-46(27-48-24-25-53(6,7)8)31-15-10-11-16-32(31)51-39/h10-11,15-16,18-21,26H,9,13,17,22-25,27H2,1-8H3/b41-39-
InChIKeyVZBBWAGZDAVURL-YTCTUYNNSA-N
MW772.09 g/mol
LogP7.67
Rot. Bonds16

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

ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592793) has the molecular formula C39H49N7O4S2Si and a molecular weight of 772.09 g/mol. Its IUPAC name is ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592793
Molecular FormulaC39H49N7O4S2Si
Molecular Weight772.09 g/mol
Exact Mass771.31
IUPAC Nameethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1
InChIInChI=1S/C39H49N7O4S2Si/c1-9-49-37(47)35-33(17-13-23-50-30-20-18-29(19-21-30)14-12-22-44(3)4)52-38(40-35)45(5)34-26-28(2)36(43-42-34)41-39-46(27-48-24-25-53(6,7)8)31-15-10-11-16-32(31)51-39/h10-11,15-16,18-21,26H,9,13,17,22-25,27H2,1-8H3/b41-39-
InChIKeyVZBBWAGZDAVURL-YTCTUYNNSA-N
XLogP7.67
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.09
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[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 ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[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 ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592793) is ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[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 ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[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 ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1.
What is the InChIKey of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is VZBBWAGZDAVURL-YTCTUYNNSA-N. The full InChI is InChI=1S/C39H49N7O4S2Si/c1-9-49-37(47)35-33(17-13-23-50-30-20-18-29(19-21-30)14-12-22-44(3)4)52-38(40-35)45(5)34-26-28(2)36(43-42-34)41-39-46(27-48-24-25-53(6,7)8)31-15-10-11-16-32(31)51-39/h10-11,15-16,18-21,26H,9,13,17,22-25,27H2,1-8H3/b41-39-.
What are the key properties of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[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 772.09 g/mol, XLogP of 7.67, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-2-[methyl-[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 155592793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).