(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H30N4O3S2 — CID 88875261

About (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88875261) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 88875261
• Molecular Formula: C25H30N4O3S2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.18
• IUPAC Name: (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3)cn2)SC(=S)N1C1CCCCCCCCCCC1
• InChI: InChI=1S/C25H30N4O3S2/c30-24-23(16-19-17-27(18-26-19)20-12-14-22(15-13-20)29(31)32)34-25(33)28(24)21-10-8-6-4-2-1-3-5-7-9-11-21/h12-18,21H,1-11H2/b23-16-
• InChIKey: VSJMILTYWCRCMM-KQWNVCNZSA-N
• XLogP: 6.66
• TPSA: 81.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88875261) is (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3)cn2)SC(=S)N1C1CCCCCCCCCCC1.

What is the InChIKey of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VSJMILTYWCRCMM-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c30-24-23(16-19-17-27(18-26-19)20-12-14-22(15-13-20)29(31)32)34-25(33)28(24)21-10-8-6-4-2-1-3-5-7-9-11-21/h12-18,21H,1-11H2/b23-16-.

What are the key properties of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.67 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88875261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).