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

C21H14N2O4S2 — CID 6531346

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

(5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 6531346) has the molecular formula C21H14N2O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 6531346
• Molecular Formula: C21H14N2O4S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.04
• IUPAC Name: (5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: Cc1ccc(N2C(=O)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=S)cc1
• InChI: InChI=1S/C21H14N2O4S2/c1-13-2-6-15(7-3-13)22-20(28)19(29-21(22)24)12-17-10-11-18(27-17)14-4-8-16(9-5-14)23(25)26/h2-12H,1H3/b19-12-
• InChIKey: MWYUUYYLTLCMGD-UNOMPAQXSA-N
• XLogP: 6.20
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	6.20
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-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 6531346) is (5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is Cc1ccc(N2C(=O)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=S)cc1.

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

The InChIKey is MWYUUYYLTLCMGD-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H14N2O4S2/c1-13-2-6-15(7-3-13)22-20(28)19(29-21(22)24)12-17-10-11-18(27-17)14-4-8-16(9-5-14)23(25)26/h2-12H,1H3/b19-12-.

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

(5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 422.49 g/mol, XLogP of 6.20, 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-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 6531346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).