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

C21H15N3O3S2 — CID 18807182

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

(5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 18807182) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 18807182
• Molecular Formula: C21H15N3O3S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.06
• IUPAC Name: (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: Cc1ccc(N2C(=O)S/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=S)cc1
• InChI: InChI=1S/C21H15N3O3S2/c1-14-4-6-16(7-5-14)23-20(28)19(29-21(23)25)13-18-3-2-12-22(18)15-8-10-17(11-9-15)24(26)27/h2-13H,1H3/b19-13-
• InChIKey: CXNUXGQYRWQPJK-UYRXBGFRSA-N
• XLogP: 5.74
• TPSA: 68.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', '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-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 18807182) is (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is Cc1ccc(N2C(=O)S/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=S)cc1.

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

The InChIKey is CXNUXGQYRWQPJK-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c1-14-4-6-16(7-5-14)23-20(28)19(29-21(23)25)13-18-3-2-12-22(18)15-8-10-17(11-9-15)24(26)27/h2-13H,1H3/b19-13-.

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

(5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 421.50 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 18807182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).