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

C49H67N5O2S2 — CID 72637115

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

5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione (PubChem CID 72637115) has the molecular formula C49H67N5O2S2 and a molecular weight of 822.24 g/mol. Its IUPAC name is 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
• PubChem CID: 72637115
• Molecular Formula: C49H67N5O2S2
• Molecular Weight: 822.24 g/mol
• Exact Mass: 821.47
• IUPAC Name: 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
• SMILES: CCCCCCCCCCN1C(=CC=C2CCC(=CC=C3Sc4ccccc4N3CCCCCCCCCC)C2=C2C(=O)NC(N(C)C)NC2=O)Sc2ccccc21
• InChI: 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)
• InChIKey: WKYZVIVPOKVZBJ-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.24
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione (CID 72637115) is 5-[2,5-bis[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-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione is CCCCCCCCCCN1C(=CC=C2CCC(=CC=C3Sc4ccccc4N3CCCCCCCCCC)C2=C2C(=O)NC(N(C)C)NC2=O)Sc2ccccc21.

What is the InChIKey of 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?

The InChIKey is WKYZVIVPOKVZBJ-UHFFFAOYSA-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).

What are the key properties of 5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione?

5-[2,5-bis[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-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 72637115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).