(5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C33H44N4O2S — CID 146330180

About (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 146330180) has the molecular formula C33H44N4O2S and a molecular weight of 560.81 g/mol. Its IUPAC name is (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 146330180
• Molecular Formula: C33H44N4O2S
• Molecular Weight: 560.81 g/mol
• Exact Mass: 560.32
• IUPAC Name: (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCCCN(CCCCCCCC)c1nc(-c2ccccc2)c(/C=C2\C(=O)NC(=O)C(C#N)=C2C)s1
• InChI: InChI=1S/C33H44N4O2S/c1-4-6-8-10-12-17-21-37(22-18-13-11-9-7-5-2)33-35-30(26-19-15-14-16-20-26)29(40-33)23-27-25(3)28(24-34)32(39)36-31(27)38/h14-16,19-20,23H,4-13,17-18,21-22H2,1-3H3,(H,36,38,39)/b27-23-
• InChIKey: ZGOBXCGRWNXMEQ-VYIQYICTSA-N
• XLogP: 8.22
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.81
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 146330180) is (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCCCN(CCCCCCCC)c1nc(-c2ccccc2)c(/C=C2\C(=O)NC(=O)C(C#N)=C2C)s1.

What is the InChIKey of (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is ZGOBXCGRWNXMEQ-VYIQYICTSA-N. The full InChI is InChI=1S/C33H44N4O2S/c1-4-6-8-10-12-17-21-37(22-18-13-11-9-7-5-2)33-35-30(26-19-15-14-16-20-26)29(40-33)23-27-25(3)28(24-34)32(39)36-31(27)38/h14-16,19-20,23H,4-13,17-18,21-22H2,1-3H3,(H,36,38,39)/b27-23-.

What are the key properties of (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 560.81 g/mol, XLogP of 8.22, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(dioctylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 146330180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).