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

C22H16N2O4S2 — CID 126354374

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

(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354374) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126354374
• Molecular Formula: C22H16N2O4S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.06
• IUPAC Name: (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)SC2=S)cc1
• InChI: InChI=1S/C22H16N2O4S2/c1-13-3-7-16(8-4-13)23-21(25)20(30-22(23)29)12-17-9-10-19(28-17)15-6-5-14(2)18(11-15)24(26)27/h3-12H,1-2H3/b20-12-
• InChIKey: OIMCDESRSJHMBW-NDENLUEZSA-N
• XLogP: 5.88
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354374) is (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)SC2=S)cc1.

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

The InChIKey is OIMCDESRSJHMBW-NDENLUEZSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c1-13-3-7-16(8-4-13)23-21(25)20(30-22(23)29)12-17-9-10-19(28-17)15-6-5-14(2)18(11-15)24(26)27/h3-12H,1-2H3/b20-12-.

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

(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.51 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).