5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione

C49H67N5O2S2 — CID 173498947

IUPAC5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
SMILESCCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3/Sc4ccccc4N3CCCCCCCCCC)C2=C2C(=O)NC(N(C)C)NC2=O)Sc2ccccc21
InChIInChI=1S/C49H67N5O2S2/c1-5-7-9-11-13-15-17-23-35-53-39-25-19-21-27-41(39)57-43(53)33-31-37-29-30-38(45(37)46-47(55)50-49(52(3)4)51-48(46)56)32-34-44-54(40-26-20-22-28-42(40)58-44)36-24-18-16-14-12-10-8-6-2/h19-22,25-28,31-34,49H,5-18,23-24,29-30,35-36H2,1-4H3,(H,50,55)(H,51,56)/b37-31+,38-32?,43-33-,44-34?,46-45-
InChIKeyWKYZVIVPOKVZBJ-CCAJNHICSA-N
MW822.24 g/mol
LogP12.21
Rot. Bonds21

About 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione

5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione (PubChem CID 173498947) has the molecular formula C49H67N5O2S2 and a molecular weight of 822.24 g/mol. Its IUPAC name is 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
PubChem CID173498947
Molecular FormulaC49H67N5O2S2
Molecular Weight822.24 g/mol
Exact Mass821.47
IUPAC Name5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
SMILESCCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3/Sc4ccccc4N3CCCCCCCCCC)C2=C2C(=O)NC(N(C)C)NC2=O)Sc2ccccc21
InChIInChI=1S/C49H67N5O2S2/c1-5-7-9-11-13-15-17-23-35-53-39-25-19-21-27-41(39)57-43(53)33-31-37-29-30-38(45(37)46-47(55)50-49(52(3)4)51-48(46)56)32-34-44-54(40-26-20-22-28-42(40)58-44)36-24-18-16-14-12-10-8-6-2/h19-22,25-28,31-34,49H,5-18,23-24,29-30,35-36H2,1-4H3,(H,50,55)(H,51,56)/b37-31+,38-32?,43-33-,44-34?,46-45-
InChIKeyWKYZVIVPOKVZBJ-CCAJNHICSA-N
XLogP12.21
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.24
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione (CID 173498947) is 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione is CCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3/Sc4ccccc4N3CCCCCCCCCC)C2=C2C(=O)NC(N(C)C)NC2=O)Sc2ccccc21.
What is the InChIKey of 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?
The InChIKey is WKYZVIVPOKVZBJ-CCAJNHICSA-N. The full InChI is InChI=1S/C49H67N5O2S2/c1-5-7-9-11-13-15-17-23-35-53-39-25-19-21-27-41(39)57-43(53)33-31-37-29-30-38(45(37)46-47(55)50-49(52(3)4)51-48(46)56)32-34-44-54(40-26-20-22-28-42(40)58-44)36-24-18-16-14-12-10-8-6-2/h19-22,25-28,31-34,49H,5-18,23-24,29-30,35-36H2,1-4H3,(H,50,55)(H,51,56)/b37-31+,38-32?,43-33-,44-34?,46-45-.
What are the key properties of 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?
5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione has a molecular weight of 822.24 g/mol, XLogP of 12.21, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 173498947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).