1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate

C55H63ClN4O14S6 — CID 89125391

IUPAC1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate
SMILESC=C1CSCC(OC(=O)CCC(=O)OCCCN2/C(=C(\C#N)C(=O)OCCOCCOCCOC(=O)/C(C#N)=C3\Sc4cc(Cl)ccc4N3CCCOC(=O)CCC(=O)OC3CSCC(=C)CSC3)Sc3cc(C)ccc32)CSC1
InChIInChI=1S/C55H63ClN4O14S6/c1-36-6-8-44-46(24-36)79-52(59(44)14-4-16-69-48(61)10-12-50(63)73-40-32-75-28-37(2)29-76-33-40)42(26-57)54(65)71-22-20-67-18-19-68-21-23-72-55(66)43(27-58)53-60(45-9-7-39(56)25-47(45)80-53)15-5-17-70-49(62)11-13-51(64)74-41-34-77-30-38(3)31-78-35-41/h6-9,24-25,40-41H,2-5,10-23,28-35H2,1H3/b52-42-,53-43-
InChIKeyVLFSKXGPQZVJRG-ROOAIJPRSA-N
MW1231.98 g/mol
LogP9.09
Rot. Bonds27

About 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate

1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate (PubChem CID 89125391) has the molecular formula C55H63ClN4O14S6 and a molecular weight of 1231.98 g/mol. Its IUPAC name is 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate
PubChem CID89125391
Molecular FormulaC55H63ClN4O14S6
Molecular Weight1231.98 g/mol
Exact Mass1230.24
IUPAC Name1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate
SMILESC=C1CSCC(OC(=O)CCC(=O)OCCCN2/C(=C(\C#N)C(=O)OCCOCCOCCOC(=O)/C(C#N)=C3\Sc4cc(Cl)ccc4N3CCCOC(=O)CCC(=O)OC3CSCC(=C)CSC3)Sc3cc(C)ccc32)CSC1
InChIInChI=1S/C55H63ClN4O14S6/c1-36-6-8-44-46(24-36)79-52(59(44)14-4-16-69-48(61)10-12-50(63)73-40-32-75-28-37(2)29-76-33-40)42(26-57)54(65)71-22-20-67-18-19-68-21-23-72-55(66)43(27-58)53-60(45-9-7-39(56)25-47(45)80-53)15-5-17-70-49(62)11-13-51(64)74-41-34-77-30-38(3)31-78-35-41/h6-9,24-25,40-41H,2-5,10-23,28-35H2,1H3/b52-42-,53-43-
InChIKeyVLFSKXGPQZVJRG-ROOAIJPRSA-N
XLogP9.09
TPSA230.32 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.98
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate?
The IUPAC name of 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate (CID 89125391) is 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate?
The canonical SMILES for 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate is C=C1CSCC(OC(=O)CCC(=O)OCCCN2/C(=C(\C#N)C(=O)OCCOCCOCCOC(=O)/C(C#N)=C3\Sc4cc(Cl)ccc4N3CCCOC(=O)CCC(=O)OC3CSCC(=C)CSC3)Sc3cc(C)ccc32)CSC1.
What is the InChIKey of 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate?
The InChIKey is VLFSKXGPQZVJRG-ROOAIJPRSA-N. The full InChI is InChI=1S/C55H63ClN4O14S6/c1-36-6-8-44-46(24-36)79-52(59(44)14-4-16-69-48(61)10-12-50(63)73-40-32-75-28-37(2)29-76-33-40)42(26-57)54(65)71-22-20-67-18-19-68-21-23-72-55(66)43(27-58)53-60(45-9-7-39(56)25-47(45)80-53)15-5-17-70-49(62)11-13-51(64)74-41-34-77-30-38(3)31-78-35-41/h6-9,24-25,40-41H,2-5,10-23,28-35H2,1H3/b52-42-,53-43-.
What are the key properties of 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate?
1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate has a molecular weight of 1231.98 g/mol, XLogP of 9.09, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate is sourced from PubChem (CID 89125391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).