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

C21H12Cl2N2O4S2 — CID 126207191

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

(5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126207191) has the molecular formula C21H12Cl2N2O4S2 and a molecular weight of 491.38 g/mol. Its IUPAC name is (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126207191
• Molecular Formula: C21H12Cl2N2O4S2
• Molecular Weight: 491.38 g/mol
• Exact Mass: 489.96
• IUPAC Name: (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2ccc(/C=C3\SC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H12Cl2N2O4S2/c1-11-2-5-14(17(8-11)25(27)28)18-7-4-13(29-18)10-19-20(26)24(21(30)31-19)12-3-6-15(22)16(23)9-12/h2-10H,1H3/b19-10-
• InChIKey: KUMKHKAZYQIALM-GRSHGNNSSA-N
• XLogP: 6.88
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	6.88
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)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126207191) is (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3\SC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is KUMKHKAZYQIALM-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4S2/c1-11-2-5-14(17(8-11)25(27)28)18-7-4-13(29-18)10-19-20(26)24(21(30)31-19)12-3-6-15(22)16(23)9-12/h2-10H,1H3/b19-10-.

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

(5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.38 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126207191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).