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

C22H16N2O6S2 — CID 124650638

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

(5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124650638) has the molecular formula C22H16N2O6S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124650638
• Molecular Formula: C22H16N2O6S2
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.04
• IUPAC Name: (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)SC2=S)cc1
• InChI: InChI=1S/C22H16N2O6S2/c1-28-15-6-3-13(4-7-15)23-21(25)20(32-22(23)31)12-16-8-10-18(30-16)17-9-5-14(24(26)27)11-19(17)29-2/h3-12H,1-2H3/b20-12-
• InChIKey: QYLXZSVSXSQPSV-NDENLUEZSA-N
• XLogP: 5.28
• TPSA: 95.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124650638) is (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)SC2=S)cc1.

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

The InChIKey is QYLXZSVSXSQPSV-NDENLUEZSA-N. The full InChI is InChI=1S/C22H16N2O6S2/c1-28-15-6-3-13(4-7-15)23-21(25)20(32-22(23)31)12-16-8-10-18(30-16)17-9-5-14(24(26)27)11-19(17)29-2/h3-12H,1-2H3/b20-12-.

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

(5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 468.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124650638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).